GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_Ci_1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452073
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF RB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1952.48883481 Eh

Energy Value Units
H12CC 120.23349561 Eh
H22CC 120.20997898 Eh
C13CC 120.65671401 Eh
C23CC 120.49694013 Eh
H13CC 119.0879372 Eh
H23CC 119.09099247 Eh
C14CC 120.9627365 Eh
C24CC 120.95049393 Eh
H14CC 120.6070966 Eh
H24CC 120.57420318 Eh
C15CC 118.82976086 Eh
C25CC 118.92681685 Eh
H15CC 120.0046121 Eh
H25CC 119.96666823 Eh
C16CC 120.77410176 Eh
C26CC 120.74966629 Eh
H16CC 119.4757521 Eh
H26CC 119.87040744 Eh
H12CCN 1.65793575 Eh
H22CCN 1.48850604 Eh
C13CCN 182.06225583 Eh
C23CCN 181.07650604 Eh
H13CCC 180.08739271 Eh
H23CCC 179.93749589 Eh
C14CCC 0.2173549 Eh
C24CCC -0.45276555 Eh
H14CCC 180.00109808 Eh
H24CCC 180.23116617 Eh
C15CCC 0.18890528 Eh
C25CCC -0.0134105 Eh
H15CCC 179.85243622 Eh
H25CCC 180.09125279 Eh
C16CCC -0.19354378 Eh
C26CCC 0.29775866 Eh
H16CCC 180.20791758 Eh
H26CCC 179.74849355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5731 -204.5426 -183.9034 -1.4655 -0.3062 -0.8501

JOB |

Energies

Energy Value Units
SCF Done: -1952.48883481 Eh
Zero-point correction 0.587653 Eh
Thermal correction to Energy 0.614565 Eh
Thermal correction to Enthalpy 0.615509 Eh
Thermal correction to Gibbs Free Energy 0.521996 Eh
Sum of electronic and zero-point Energies -1951.901182 Eh
Sum of electronic and thermal Energies -1951.874270 Eh
Sum of electronic and thermal Enthalpies -1951.873326 Eh
Sum of electronic and thermal Free Energies -1951.966839 Eh

Energy Value Units
H12CC 120.23349561 Eh
H22CC 120.20997898 Eh
C13CC 120.65671401 Eh
C23CC 120.49694013 Eh
H13CC 119.0879372 Eh
H23CC 119.09099247 Eh
C14CC 120.9627365 Eh
C24CC 120.95049393 Eh
H14CC 120.6070966 Eh
H24CC 120.57420318 Eh
C15CC 118.82976086 Eh
C25CC 118.92681685 Eh
H15CC 120.0046121 Eh
H25CC 119.96666823 Eh
C16CC 120.77410176 Eh
C26CC 120.74966629 Eh
H16CC 119.4757521 Eh
H26CC 119.87040744 Eh
H12CCN 1.65793575 Eh
H22CCN 1.48850604 Eh
C13CCN 182.06225583 Eh
C23CCN 181.07650604 Eh
H13CCC 180.08739271 Eh
H23CCC 179.93749589 Eh
C14CCC 0.2173549 Eh
C24CCC -0.45276555 Eh
H14CCC 180.00109808 Eh
H24CCC 180.23116617 Eh
C15CCC 0.18890528 Eh
C25CCC -0.0134105 Eh
H15CCC 179.85243622 Eh
H25CCC 180.09125279 Eh
C16CCC -0.19354378 Eh
C26CCC 0.29775866 Eh
H16CCC 180.20791758 Eh
H26CCC 179.74849355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5731 -204.5426 -183.9035 -1.4655 -0.3062 -0.8501

JOB |

Energies

Energy Value Units
SCF Done: -1965.23686256 Eh

Energy Value Units
H12CC 120.38492974 Eh
H22CC 120.09703575 Eh
C13CC 120.73467279 Eh
C23CC 120.79515519 Eh
H13CC 118.94598738 Eh
H23CC 119.06670847 Eh
C14CC 121.03036162 Eh
C24CC 120.87052974 Eh
H14CC 120.73453523 Eh
H24CC 120.69004528 Eh
C15CC 118.58426885 Eh
C25CC 118.66370489 Eh
H15CC 120.06593237 Eh
H25CC 120.00546286 Eh
C16CC 120.86183921 Eh
C26CC 120.91859975 Eh
H16CC 119.52282814 Eh
H26CC 119.59123418 Eh
H12CCN -0.31138452 Eh
H22CCN 2.26907749 Eh
C13CCN 179.36151336 Eh
C23CCN 181.04121185 Eh
H13CCC 180.08078127 Eh
H23CCC 179.95351972 Eh
C14CCC -0.09508083 Eh
C24CCC -0.76308856 Eh
H14CCC 179.92640096 Eh
H24CCC 180.36692103 Eh
C15CCC 0.50839322 Eh
C25CCC 0.03140111 Eh
H15CCC 178.76995485 Eh
H25CCC 180.02551072 Eh
C16CCC -0.29499896 Eh
C26CCC 0.55205416 Eh
H16CCC 177.57921147 Eh
H26CCC 179.15641151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3838 -209.0050 -191.0550 1.8979 -4.1175 -4.7358

JOB |

Energies

Energy Value Units
SCF Done: -1965.23686256 Eh
Zero-point correction 0.547093 Eh
Thermal correction to Energy 0.573419 Eh
Thermal correction to Enthalpy 0.574363 Eh
Thermal correction to Gibbs Free Energy 0.486633 Eh
Sum of electronic and zero-point Energies -1964.689769 Eh
Sum of electronic and thermal Energies -1964.663444 Eh
Sum of electronic and thermal Enthalpies -1964.662500 Eh
Sum of electronic and thermal Free Energies -1964.750230 Eh

Energy Value Units
H12CC 120.38492974 Eh
H22CC 120.09703575 Eh
C13CC 120.73467279 Eh
C23CC 120.79515519 Eh
H13CC 118.94598738 Eh
H23CC 119.06670847 Eh
C14CC 121.03036162 Eh
C24CC 120.87052974 Eh
H14CC 120.73453523 Eh
H24CC 120.69004528 Eh
C15CC 118.58426885 Eh
C25CC 118.66370489 Eh
H15CC 120.06593237 Eh
H25CC 120.00546286 Eh
C16CC 120.86183921 Eh
C26CC 120.91859975 Eh
H16CC 119.52282814 Eh
H26CC 119.59123418 Eh
H12CCN -0.31138452 Eh
H22CCN 2.26907749 Eh
C13CCN 179.36151336 Eh
C23CCN 181.04121185 Eh
H13CCC 180.08078127 Eh
H23CCC 179.95351972 Eh
C14CCC -0.09508083 Eh
C24CCC -0.76308856 Eh
H14CCC 179.92640096 Eh
H24CCC 180.36692103 Eh
C15CCC 0.50839322 Eh
C25CCC 0.03140111 Eh
H15CCC 178.76995485 Eh
H25CCC 180.02551072 Eh
C16CCC -0.29499896 Eh
C26CCC 0.55205416 Eh
H16CCC 177.57921147 Eh
H26CCC 179.15641151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3838 -209.0049 -191.0550 1.8979 -4.1175 -4.7358

JOB |

Energies

Energy Value Units
SCF Done: -1975.85320291 Eh

Energy Value Units
H12CC 120.57397586 Eh
H22CC 120.2185421 Eh
C13CC 120.8018773 Eh
C23CC 120.53421247 Eh
H13CC 118.79009002 Eh
H23CC 119.04920682 Eh
C14CC 121.14448601 Eh
C24CC 120.85298726 Eh
H14CC 120.86948867 Eh
H24CC 120.66637441 Eh
C15CC 118.31879337 Eh
C25CC 118.73594773 Eh
H15CC 119.97374965 Eh
H25CC 119.97363482 Eh
C16CC 121.19116867 Eh
C26CC 120.94984319 Eh
H16CC 119.03102452 Eh
H26CC 119.82007752 Eh
H12CCN -0.83185221 Eh
H22CCN 2.73273656 Eh
C13CCN 179.82598201 Eh
C23CCN 181.75561122 Eh
H13CCC 179.99546828 Eh
H23CCC 179.98249656 Eh
C14CCC 0.17043008 Eh
C24CCC -0.78523955 Eh
H14CCC 179.95417987 Eh
H24CCC 180.41894963 Eh
C15CCC 0.18149974 Eh
C25CCC 0.29224682 Eh
H15CCC 179.97512924 Eh
H25CCC 179.64269291 Eh
C16CCC -0.21680804 Eh
C26CCC 0.48521567 Eh
H16CCC 180.4736609 Eh
H26CCC 178.69193949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0123 -203.8758 -190.0052 -1.5097 2.3415 -1.5990

JOB |

Energies

Energy Value Units
SCF Done: -1975.85320291 Eh
Zero-point correction 0.542599 Eh
Thermal correction to Energy 0.569638 Eh
Thermal correction to Enthalpy 0.570582 Eh
Thermal correction to Gibbs Free Energy 0.480370 Eh
Sum of electronic and zero-point Energies -1975.310604 Eh
Sum of electronic and thermal Energies -1975.283565 Eh
Sum of electronic and thermal Enthalpies -1975.282620 Eh
Sum of electronic and thermal Free Energies -1975.372833 Eh

Energy Value Units
H12CC 120.57397586 Eh
H22CC 120.2185421 Eh
C13CC 120.8018773 Eh
C23CC 120.53421247 Eh
H13CC 118.79009002 Eh
H23CC 119.04920682 Eh
C14CC 121.14448601 Eh
C24CC 120.85298726 Eh
H14CC 120.86948867 Eh
H24CC 120.66637441 Eh
C15CC 118.31879337 Eh
C25CC 118.73594773 Eh
H15CC 119.97374965 Eh
H25CC 119.97363482 Eh
C16CC 121.19116867 Eh
C26CC 120.94984319 Eh
H16CC 119.03102452 Eh
H26CC 119.82007752 Eh
H12CCN -0.83185221 Eh
H22CCN 2.73273656 Eh
C13CCN 179.82598201 Eh
C23CCN 181.75561122 Eh
H13CCC 179.99546828 Eh
H23CCC 179.98249656 Eh
C14CCC 0.17043008 Eh
C24CCC -0.78523955 Eh
H14CCC 179.95417987 Eh
H24CCC 180.41894963 Eh
C15CCC 0.18149974 Eh
C25CCC 0.29224682 Eh
H15CCC 179.97512924 Eh
H25CCC 179.64269291 Eh
C16CCC -0.21680804 Eh
C26CCC 0.48521567 Eh
H16CCC 180.4736609 Eh
H26CCC 178.69193949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0123 -203.8758 -190.0052 -1.5097 2.3415 -1.5990

JOB |

Energies

Energy Value Units
SCF Done: -1975.88833756 Eh

Energy Value Units
H12CC 120.46187851 Eh
H22CC 120.26261806 Eh
C13CC 120.83250619 Eh
C23CC 120.58487734 Eh
H13CC 118.85163335 Eh
H23CC 119.04161632 Eh
C14CC 121.08135245 Eh
C24CC 120.86650883 Eh
H14CC 120.85191386 Eh
H24CC 120.69260646 Eh
C15CC 118.34363529 Eh
C25CC 118.68263601 Eh
H15CC 119.9626891 Eh
H25CC 119.97067778 Eh
C16CC 121.1873709 Eh
C26CC 120.9600229 Eh
H16CC 119.01941543 Eh
H26CC 119.68078048 Eh
H12CCN -0.96168848 Eh
H22CCN 2.53828156 Eh
C13CCN 179.82700378 Eh
C23CCN 181.56576543 Eh
H13CCC 179.94504887 Eh
H23CCC 180.03515071 Eh
C14CCC 0.32416004 Eh
C24CCC -0.8068733 Eh
H14CCC 179.88781416 Eh
H24CCC 180.42595504 Eh
C15CCC 0.00794159 Eh
C25CCC 0.31974745 Eh
H15CCC 180.18025995 Eh
H25CCC 179.60362738 Eh
C16CCC -0.19670007 Eh
C26CCC 0.41890189 Eh
H16CCC 180.6968512 Eh
H26CCC 178.75484474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2602 -209.8036 -194.3460 -1.7110 5.7751 -0.7342

JOB |

Energies

Energy Value Units
Zero-point correction 0.541405 Eh
Thermal correction to Energy 0.568673 Eh
Thermal correction to Enthalpy 0.569617 Eh
Thermal correction to Gibbs Free Energy 0.478370 Eh
Sum of electronic and zero-point Energies -1975.346932 Eh
Sum of electronic and thermal Energies -1975.319665 Eh
Sum of electronic and thermal Enthalpies -1975.318721 Eh
Sum of electronic and thermal Free Energies -1975.409967 Eh

Energy Value Units
H12CC 120.46187851 Eh
H22CC 120.26261806 Eh
C13CC 120.83250619 Eh
C23CC 120.58487734 Eh
H13CC 118.85163335 Eh
H23CC 119.04161632 Eh
C14CC 121.08135245 Eh
C24CC 120.86650883 Eh
H14CC 120.85191386 Eh
H24CC 120.69260646 Eh
C15CC 118.34363529 Eh
C25CC 118.68263601 Eh
H15CC 119.9626891 Eh
H25CC 119.97067778 Eh
C16CC 121.1873709 Eh
C26CC 120.9600229 Eh
H16CC 119.01941543 Eh
H26CC 119.68078048 Eh
H12CCN -0.96168848 Eh
H22CCN 2.53828156 Eh
C13CCN 179.82700378 Eh
C23CCN 181.56576543 Eh
H13CCC 179.94504887 Eh
H23CCC 180.03515071 Eh
C14CCC 0.32416004 Eh
C24CCC -0.8068733 Eh
H14CCC 179.88781416 Eh
H24CCC 180.42595504 Eh
C15CCC 0.00794159 Eh
C25CCC 0.31974745 Eh
H15CCC 180.18025995 Eh
H25CCC 179.60362738 Eh
C16CCC -0.19670007 Eh
C26CCC 0.41890189 Eh
H16CCC 180.6968512 Eh
H26CCC 178.75484474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2602 -209.8036 -194.3460 -1.7110 5.7751 -0.7342

JOB |

Energies

Energy Value Units
SCF Done: -1985.55676574 Eh

Energy Value Units
H12CC 120.47258645 Eh
H22CC 120.27110406 Eh
C13CC 120.64637582 Eh
C23CC 120.4646617 Eh
H13CC 118.82239719 Eh
H23CC 118.97490605 Eh
C14CC 121.06196654 Eh
C24CC 120.89425677 Eh
H14CC 120.73324522 Eh
H24CC 120.6186764 Eh
C15CC 118.58924383 Eh
C25CC 118.8112382 Eh
H15CC 120.08150189 Eh
H25CC 120.04823156 Eh
C16CC 120.97759503 Eh
C26CC 120.90045565 Eh
H16CC 119.36572535 Eh
H26CC 120.02324983 Eh
H12CCN -0.48756513 Eh
H22CCN 3.01685794 Eh
C13CCN 179.93112397 Eh
C23CCN 181.98697081 Eh
H13CCC 180.00245251 Eh
H23CCC 179.97951355 Eh
C14CCC 0.04502549 Eh
C24CCC -0.78674548 Eh
H14CCC 179.90163745 Eh
H24CCC 180.44215653 Eh
C15CCC 0.31368163 Eh
C25CCC 0.22745799 Eh
H15CCC 179.66538274 Eh
H25CCC 179.69843917 Eh
C16CCC -0.09699 Eh
C26CCC 0.42980711 Eh
H16CCC 179.9311635 Eh
H26CCC 178.63556455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6494 -207.0202 -187.6862 -0.7863 -0.5558 -1.9064

JOB |

Energies

Energy Value Units
SCF Done: -1985.55676574 Eh
Zero-point correction 0.505678 Eh
Thermal correction to Energy 0.534739 Eh
Thermal correction to Enthalpy 0.535683 Eh
Thermal correction to Gibbs Free Energy 0.442706 Eh
Sum of electronic and zero-point Energies -1985.051088 Eh
Sum of electronic and thermal Energies -1985.022027 Eh
Sum of electronic and thermal Enthalpies -1985.021082 Eh
Sum of electronic and thermal Free Energies -1985.114060 Eh

Energy Value Units
H12CC 120.47258645 Eh
H22CC 120.27110406 Eh
C13CC 120.64637582 Eh
C23CC 120.4646617 Eh
H13CC 118.82239719 Eh
H23CC 118.97490605 Eh
C14CC 121.06196654 Eh
C24CC 120.89425677 Eh
H14CC 120.73324522 Eh
H24CC 120.6186764 Eh
C15CC 118.58924383 Eh
C25CC 118.8112382 Eh
H15CC 120.08150189 Eh
H25CC 120.04823156 Eh
C16CC 120.97759503 Eh
C26CC 120.90045565 Eh
H16CC 119.36572535 Eh
H26CC 120.02324983 Eh
H12CCN -0.48756513 Eh
H22CCN 3.01685794 Eh
C13CCN 179.93112397 Eh
C23CCN 181.98697081 Eh
H13CCC 180.00245251 Eh
H23CCC 179.97951355 Eh
C14CCC 0.04502549 Eh
C24CCC -0.78674548 Eh
H14CCC 179.90163745 Eh
H24CCC 180.44215653 Eh
C15CCC 0.31368163 Eh
C25CCC 0.22745799 Eh
H15CCC 179.66538274 Eh
H25CCC 179.69843917 Eh
C16CCC -0.09699 Eh
C26CCC 0.42980711 Eh
H16CCC 179.9311635 Eh
H26CCC 178.63556455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6494 -207.0202 -187.6862 -0.7863 -0.5559 -1.9063

JOB |

Energies

Energy Value Units
SCF Done: -1985.60315170 Eh

Energy Value Units
H12CC 120.53320412 Eh
H22CC 120.32660962 Eh
C13CC 120.70102285 Eh
C23CC 120.562442 Eh
H13CC 118.81797459 Eh
H23CC 118.96534922 Eh
C14CC 121.06731837 Eh
C24CC 120.89746663 Eh
H14CC 120.76546108 Eh
H24CC 120.65788407 Eh
C15CC 118.54026293 Eh
C25CC 118.73609346 Eh
H15CC 120.07196145 Eh
H25CC 120.04563617 Eh
C16CC 120.99410386 Eh
C26CC 120.93123382 Eh
H16CC 119.22865367 Eh
H26CC 119.81119989 Eh
H12CCN -0.43980894 Eh
H22CCN 2.96210384 Eh
C13CCN 180.07293663 Eh
C23CCN 181.86010993 Eh
H13CCC 179.93379832 Eh
H23CCC 180.04692234 Eh
C14CCC 0.03273489 Eh
C24CCC -0.85224884 Eh
H14CCC 179.84872217 Eh
H24CCC 180.45132737 Eh
C15CCC 0.28202134 Eh
C25CCC 0.23206212 Eh
H15CCC 179.64200286 Eh
H25CCC 179.71408669 Eh
C16CCC -0.07322485 Eh
C26CCC 0.39282597 Eh
H16CCC 179.72654515 Eh
H26CCC 178.80190312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2021 -214.1412 -192.2181 -0.7920 0.6673 -1.8916

JOB |

Energies

Energy Value Units
Zero-point correction 0.504615 Eh
Thermal correction to Energy 0.533813 Eh
Thermal correction to Enthalpy 0.534757 Eh
Thermal correction to Gibbs Free Energy 0.440885 Eh
Sum of electronic and zero-point Energies -1985.098536 Eh
Sum of electronic and thermal Energies -1985.069339 Eh
Sum of electronic and thermal Enthalpies -1985.068395 Eh
Sum of electronic and thermal Free Energies -1985.162267 Eh

Energy Value Units
H12CC 120.53320412 Eh
H22CC 120.32660962 Eh
C13CC 120.70102285 Eh
C23CC 120.562442 Eh
H13CC 118.81797459 Eh
H23CC 118.96534922 Eh
C14CC 121.06731837 Eh
C24CC 120.89746663 Eh
H14CC 120.76546108 Eh
H24CC 120.65788407 Eh
C15CC 118.54026293 Eh
C25CC 118.73609346 Eh
H15CC 120.07196145 Eh
H25CC 120.04563617 Eh
C16CC 120.99410386 Eh
C26CC 120.93123382 Eh
H16CC 119.22865367 Eh
H26CC 119.81119989 Eh
H12CCN -0.43980894 Eh
H22CCN 2.96210384 Eh
C13CCN 180.07293663 Eh
C23CCN 181.86010993 Eh
H13CCC 179.93379832 Eh
H23CCC 180.04692234 Eh
C14CCC 0.03273489 Eh
C24CCC -0.85224884 Eh
H14CCC 179.84872217 Eh
H24CCC 180.45132737 Eh
C15CCC 0.28202134 Eh
C25CCC 0.23206212 Eh
H15CCC 179.64200286 Eh
H25CCC 179.71408669 Eh
C16CCC -0.07322485 Eh
C26CCC 0.39282597 Eh
H16CCC 179.72654515 Eh
H26CCC 178.80190312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2021 -214.1412 -192.2181 -0.7920 0.6673 -1.8916

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