GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_2_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452061
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF
Temperature 298.150 298.150 298.150 K
Pressure 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: -1965.23906619 Eh

Energy Value Units
H12CC 119.63643116 Eh
H22CC 120.26477033 Eh
C13CC 121.00818243 Eh
C23CC 120.75114972 Eh
H13CC 119.01691124 Eh
H23CC 118.97416917 Eh
C14CC 120.95972582 Eh
C24CC 120.97338031 Eh
H14CC 120.71975138 Eh
H24CC 120.72967943 Eh
C15CC 118.50269934 Eh
C25CC 118.62336619 Eh
H15CC 119.99049733 Eh
H25CC 120.02370956 Eh
C16CC 121.11658599 Eh
C26CC 120.93028389 Eh
H16CC 119.03351472 Eh
H26CC 119.52244779 Eh
H12CCN 1.71503433 Eh
H22CCN -1.57804716 Eh
C13CCN 179.97455071 Eh
C23CCN 179.26705803 Eh
H13CCC 180.46935368 Eh
H23CCC 180.11202329 Eh
C14CCC -0.31950616 Eh
C24CCC 0.65844784 Eh
H14CCC 180.28193386 Eh
H24CCC 179.71745549 Eh
C15CCC -0.09371366 Eh
C25CCC -0.09728478 Eh
H15CCC 180.15481668 Eh
H25CCC 180.00719076 Eh
C16CCC 0.35991238 Eh
C26CCC -0.33637096 Eh
H16CCC 178.88089616 Eh
H26CCC 180.88648949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7921 1.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2059 -206.5849 -202.6906 19.1957 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1965.23906619 Eh
Zero-point correction 0.547391 Eh
Thermal correction to Energy 0.574745 Eh
Thermal correction to Enthalpy 0.575690 Eh
Thermal correction to Gibbs Free Energy 0.484113 Eh
Sum of electronic and zero-point Energies -1964.691676 Eh
Sum of electronic and thermal Energies -1964.664321 Eh
Sum of electronic and thermal Enthalpies -1964.663377 Eh
Sum of electronic and thermal Free Energies -1964.754953 Eh

Energy Value Units
H12CC 119.63643116 Eh
H22CC 120.26477033 Eh
C13CC 121.00818243 Eh
C23CC 120.75114972 Eh
H13CC 119.01691124 Eh
H23CC 118.97416917 Eh
C14CC 120.95972582 Eh
C24CC 120.97338031 Eh
H14CC 120.71975138 Eh
H24CC 120.72967943 Eh
C15CC 118.50269934 Eh
C25CC 118.62336619 Eh
H15CC 119.99049733 Eh
H25CC 120.02370956 Eh
C16CC 121.11658599 Eh
C26CC 120.93028389 Eh
H16CC 119.03351472 Eh
H26CC 119.52244779 Eh
H12CCN 1.71503433 Eh
H22CCN -1.57804716 Eh
C13CCN 179.97455071 Eh
C23CCN 179.26705803 Eh
H13CCC 180.46935368 Eh
H23CCC 180.11202329 Eh
C14CCC -0.31950616 Eh
C24CCC 0.65844784 Eh
H14CCC 180.28193386 Eh
H24CCC 179.71745549 Eh
C15CCC -0.09371366 Eh
C25CCC -0.09728478 Eh
H15CCC 180.15481668 Eh
H25CCC 180.00719076 Eh
C16CCC 0.35991238 Eh
C26CCC -0.33637096 Eh
H16CCC 178.88089616 Eh
H26CCC 180.88648949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7921 1.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2059 -206.5849 -202.6907 19.1957 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1975.85534726 Eh

Energy Value Units
H12CC 120.08100967 Eh
H22CC 120.01589968 Eh
C13CC 120.82043252 Eh
C23CC 120.47808062 Eh
H13CC 118.88978495 Eh
H23CC 119.11212299 Eh
C14CC 121.06857196 Eh
C24CC 120.78151841 Eh
H14CC 120.74900794 Eh
H24CC 120.59815042 Eh
C15CC 118.41919323 Eh
C25CC 118.85541129 Eh
H15CC 120.07211984 Eh
H25CC 119.99672276 Eh
C16CC 121.14269452 Eh
C26CC 120.85784104 Eh
H16CC 118.52265129 Eh
H26CC 119.95981006 Eh
H12CCN -0.93890726 Eh
H22CCN -2.95378163 Eh
C13CCN 180.08823589 Eh
C23CCN 178.3113007 Eh
H13CCC 179.99584255 Eh
H23CCC 179.95295918 Eh
C14CCC 0.68845804 Eh
C24CCC 0.85979169 Eh
H14CCC 179.67928938 Eh
H24CCC 179.68399838 Eh
C15CCC 0.26540102 Eh
C25CCC -0.28146598 Eh
H15CCC 179.50218229 Eh
H25CCC 180.50857025 Eh
C16CCC -0.59614263 Eh
C26CCC -0.57102215 Eh
H16CCC 179.81399362 Eh
H26CCC 181.59152323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2915 1.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4093 -222.0224 -203.5825 2.2052 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1975.85534726 Eh
Zero-point correction 0.542850 Eh
Thermal correction to Energy 0.570557 Eh
Thermal correction to Enthalpy 0.571501 Eh
Thermal correction to Gibbs Free Energy 0.480231 Eh
Sum of electronic and zero-point Energies -1975.312497 Eh
Sum of electronic and thermal Energies -1975.284790 Eh
Sum of electronic and thermal Enthalpies -1975.283846 Eh
Sum of electronic and thermal Free Energies -1975.375116 Eh

Energy Value Units
H12CC 120.08100967 Eh
H22CC 120.01589968 Eh
C13CC 120.82043252 Eh
C23CC 120.47808062 Eh
H13CC 118.88978495 Eh
H23CC 119.11212299 Eh
C14CC 121.06857196 Eh
C24CC 120.78151841 Eh
H14CC 120.74900794 Eh
H24CC 120.59815042 Eh
C15CC 118.41919323 Eh
C25CC 118.85541129 Eh
H15CC 120.07211984 Eh
H25CC 119.99672276 Eh
C16CC 121.14269452 Eh
C26CC 120.85784104 Eh
H16CC 118.52265129 Eh
H26CC 119.95981006 Eh
H12CCN -0.93890726 Eh
H22CCN -2.95378163 Eh
C13CCN 180.08823589 Eh
C23CCN 178.3113007 Eh
H13CCC 179.99584255 Eh
H23CCC 179.95295918 Eh
C14CCC 0.68845804 Eh
C24CCC 0.85979169 Eh
H14CCC 179.67928938 Eh
H24CCC 179.68399838 Eh
C15CCC 0.26540102 Eh
C25CCC -0.28146598 Eh
H15CCC 179.50218229 Eh
H25CCC 180.50857025 Eh
C16CCC -0.59614263 Eh
C26CCC -0.57102215 Eh
H16CCC 179.81399362 Eh
H26CCC 181.59152323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2915 1.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4093 -222.0224 -203.5824 2.2052 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1975.88999336 Eh

Energy Value Units
H12CC 120.20573565 Eh
H22CC 120.03589022 Eh
C13CC 120.87465692 Eh
C23CC 120.54948896 Eh
H13CC 118.8736718 Eh
H23CC 119.12420777 Eh
C14CC 121.11703825 Eh
C24CC 120.77850366 Eh
H14CC 120.78248214 Eh
H24CC 120.6251547 Eh
C15CC 118.34873928 Eh
C25CC 118.79437353 Eh
H15CC 120.07707776 Eh
H25CC 119.99167248 Eh
C16CC 121.1507565 Eh
C26CC 120.88732765 Eh
H16CC 118.42638769 Eh
H26CC 119.78911696 Eh
H12CCN -0.56458165 Eh
H22CCN -2.63981271 Eh
C13CCN 180.34755472 Eh
C23CCN 178.46536581 Eh
H13CCC 179.93026624 Eh
H23CCC 180.00163716 Eh
C14CCC 0.56694353 Eh
C24CCC 0.95982514 Eh
H14CCC 179.69183156 Eh
H24CCC 179.6433462 Eh
C15CCC 0.23222771 Eh
C25CCC -0.3321694 Eh
H15CCC 179.53318632 Eh
H25CCC 180.51830727 Eh
C16CCC -0.47384591 Eh
C26CCC -0.53091597 Eh
H16CCC 179.6516254 Eh
H26CCC 181.49596629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2118 1.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7441 -228.7281 -210.0244 1.3380 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.541653 Eh
Thermal correction to Energy 0.569576 Eh
Thermal correction to Enthalpy 0.570520 Eh
Thermal correction to Gibbs Free Energy 0.477640 Eh
Sum of electronic and zero-point Energies -1975.348340 Eh
Sum of electronic and thermal Energies -1975.320418 Eh
Sum of electronic and thermal Enthalpies -1975.319474 Eh
Sum of electronic and thermal Free Energies -1975.412354 Eh

Energy Value Units
H12CC 120.20573565 Eh
H22CC 120.03589022 Eh
C13CC 120.87465692 Eh
C23CC 120.54948896 Eh
H13CC 118.8736718 Eh
H23CC 119.12420777 Eh
C14CC 121.11703825 Eh
C24CC 120.77850366 Eh
H14CC 120.78248214 Eh
H24CC 120.6251547 Eh
C15CC 118.34873928 Eh
C25CC 118.79437353 Eh
H15CC 120.07707776 Eh
H25CC 119.99167248 Eh
C16CC 121.1507565 Eh
C26CC 120.88732765 Eh
H16CC 118.42638769 Eh
H26CC 119.78911696 Eh
H12CCN -0.56458165 Eh
H22CCN -2.63981271 Eh
C13CCN 180.34755472 Eh
C23CCN 178.46536581 Eh
H13CCC 179.93026624 Eh
H23CCC 180.00163716 Eh
C14CCC 0.56694353 Eh
C24CCC 0.95982514 Eh
H14CCC 179.69183156 Eh
H24CCC 179.6433462 Eh
C15CCC 0.23222771 Eh
C25CCC -0.3321694 Eh
H15CCC 179.53318632 Eh
H25CCC 180.51830727 Eh
C16CCC -0.47384591 Eh
C26CCC -0.53091597 Eh
H16CCC 179.6516254 Eh
H26CCC 181.49596629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2118 1.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7441 -228.7281 -210.0244 1.3380 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1985.55783271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2607 1.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2862 -221.6095 -206.2608 1.8856 0.0000 0.0000

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