GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452052
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF
Temperature 298.150 298.150 298.150 298.150 K
Pressure 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: -1952.48802269 Eh

Energy Value Units
H12CC 118.94294742 Eh
H22CC 120.34578454 Eh
C13CC 120.90973926 Eh
C23CC 120.60416404 Eh
H13CC 119.59898651 Eh
H23CC 119.0761728 Eh
C14CC 120.3812606 Eh
C24CC 120.96037856 Eh
H14CC 120.37887934 Eh
H24CC 120.60241924 Eh
C15CC 119.15302892 Eh
C25CC 118.87297956 Eh
H15CC 120.01019258 Eh
H25CC 119.98739241 Eh
C16CC 120.84392133 Eh
C26CC 120.73247958 Eh
H16CC 118.82012055 Eh
H26CC 119.57311163 Eh
H12CCN 0.96563777 Eh
H22CCN 1.95775547 Eh
C13CCN 181.08876531 Eh
C23CCN 182.23729858 Eh
H13CCC 179.99021141 Eh
H23CCC 180.09696397 Eh
C14CCC 0.44303201 Eh
C24CCC 0.08276122 Eh
H14CCC 179.7163366 Eh
H24CCC 180.06364678 Eh
C15CCC -0.35894114 Eh
C25CCC 0.33054788 Eh
H15CCC 180.35145956 Eh
H25CCC 179.61781197 Eh
C16CCC -0.15705568 Eh
C26CCC -0.19703351 Eh
H16CCC 180.94920667 Eh
H26CCC 179.48809387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6935 0.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5584 -198.1008 -206.3539 6.1337 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1952.48802269 Eh
Zero-point correction 0.588146 Eh
Thermal correction to Energy 0.614342 Eh
Thermal correction to Enthalpy 0.615286 Eh
Thermal correction to Gibbs Free Energy 0.526136 Eh
Sum of electronic and zero-point Energies -1951.899877 Eh
Sum of electronic and thermal Energies -1951.873681 Eh
Sum of electronic and thermal Enthalpies -1951.872736 Eh
Sum of electronic and thermal Free Energies -1951.961886 Eh

Energy Value Units
H12CC 118.94294742 Eh
H22CC 120.34578454 Eh
C13CC 120.90973926 Eh
C23CC 120.60416404 Eh
H13CC 119.59898651 Eh
H23CC 119.0761728 Eh
C14CC 120.3812606 Eh
C24CC 120.96037856 Eh
H14CC 120.37887934 Eh
H24CC 120.60241924 Eh
C15CC 119.15302892 Eh
C25CC 118.87297956 Eh
H15CC 120.01019258 Eh
H25CC 119.98739241 Eh
C16CC 120.84392133 Eh
C26CC 120.73247958 Eh
H16CC 118.82012055 Eh
H26CC 119.57311163 Eh
H12CCN 0.96563777 Eh
H22CCN 1.95775547 Eh
C13CCN 181.08876531 Eh
C23CCN 182.23729858 Eh
H13CCC 179.99021141 Eh
H23CCC 180.09696397 Eh
C14CCC 0.44303201 Eh
C24CCC 0.08276122 Eh
H14CCC 179.7163366 Eh
H24CCC 180.06364678 Eh
C15CCC -0.35894114 Eh
C25CCC 0.33054788 Eh
H15CCC 180.35145956 Eh
H25CCC 179.61781197 Eh
C16CCC -0.15705568 Eh
C26CCC -0.19703351 Eh
H16CCC 180.94920667 Eh
H26CCC 179.48809387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6935 0.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5584 -198.1008 -206.3539 6.1337 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1965.23573452 Eh

Energy Value Units
H12CC 118.8842441 Eh
H22CC 120.34758739 Eh
C13CC 120.72662634 Eh
C23CC 120.62051099 Eh
H13CC 119.29800212 Eh
H23CC 118.99249561 Eh
C14CC 120.57864448 Eh
C24CC 120.97639678 Eh
H14CC 120.52051956 Eh
H24CC 120.68753745 Eh
C15CC 118.9972969 Eh
C25CC 118.70479699 Eh
H15CC 120.03706071 Eh
H25CC 120.07523815 Eh
C16CC 120.72436494 Eh
C26CC 120.81647675 Eh
H16CC 119.20078272 Eh
H26CC 119.61692346 Eh
H12CCN -2.8401278 Eh
H22CCN -0.05025312 Eh
C13CCN 178.81758709 Eh
C23CCN 179.52888511 Eh
H13CCC 179.84778882 Eh
H23CCC 180.12781747 Eh
C14CCC 0.93870528 Eh
C24CCC -0.14361156 Eh
H14CCC 179.39235185 Eh
H24CCC 180.03486748 Eh
C15CCC -0.52503676 Eh
C25CCC 0.57729529 Eh
H15CCC 180.48019139 Eh
H25CCC 178.78845286 Eh
C16CCC -0.43936645 Eh
C26CCC -0.23232622 Eh
H16CCC 182.10597606 Eh
H26CCC 177.22180095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9489 0.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9545 -222.8451 -210.5227 17.6866 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1965.23573452 Eh
Zero-point correction 0.547044 Eh
Thermal correction to Energy 0.574088 Eh
Thermal correction to Enthalpy 0.575032 Eh
Thermal correction to Gibbs Free Energy 0.485151 Eh
Sum of electronic and zero-point Energies -1964.688690 Eh
Sum of electronic and thermal Energies -1964.661647 Eh
Sum of electronic and thermal Enthalpies -1964.660703 Eh
Sum of electronic and thermal Free Energies -1964.750584 Eh

Energy Value Units
H12CC 118.8842441 Eh
H22CC 120.34758739 Eh
C13CC 120.72662634 Eh
C23CC 120.62051099 Eh
H13CC 119.29800212 Eh
H23CC 118.99249561 Eh
C14CC 120.57864448 Eh
C24CC 120.97639678 Eh
H14CC 120.52051956 Eh
H24CC 120.68753745 Eh
C15CC 118.9972969 Eh
C25CC 118.70479699 Eh
H15CC 120.03706071 Eh
H25CC 120.07523815 Eh
C16CC 120.72436494 Eh
C26CC 120.81647675 Eh
H16CC 119.20078272 Eh
H26CC 119.61692346 Eh
H12CCN -2.8401278 Eh
H22CCN -0.05025312 Eh
C13CCN 178.81758709 Eh
C23CCN 179.52888511 Eh
H13CCC 179.84778882 Eh
H23CCC 180.12781747 Eh
C14CCC 0.93870528 Eh
C24CCC -0.14361156 Eh
H14CCC 179.39235185 Eh
H24CCC 180.03486748 Eh
C15CCC -0.52503676 Eh
C25CCC 0.57729529 Eh
H15CCC 180.48019139 Eh
H25CCC 178.78845286 Eh
C16CCC -0.43936645 Eh
C26CCC -0.23232622 Eh
H16CCC 182.10597606 Eh
H26CCC 177.22180095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9489 0.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9545 -222.8451 -210.5228 17.6866 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1975.85396802 Eh

Energy Value Units
H12CC 119.11209063 Eh
H22CC 120.78249524 Eh
C13CC 120.57143808 Eh
C23CC 120.62049799 Eh
H13CC 119.3373364 Eh
H23CC 118.82067773 Eh
C14CC 120.57999478 Eh
C24CC 121.12250684 Eh
H14CC 120.49642453 Eh
H24CC 120.79960691 Eh
C15CC 119.04148349 Eh
C25CC 118.46981082 Eh
H15CC 120.08271776 Eh
H25CC 120.03619036 Eh
C16CC 120.68532059 Eh
C26CC 121.01733541 Eh
H16CC 119.08855355 Eh
H26CC 119.18834604 Eh
H12CCN -0.93454255 Eh
H22CCN 0.19429229 Eh
C13CCN 179.69748673 Eh
C23CCN 180.32051685 Eh
H13CCC 180.08378218 Eh
H23CCC 180.07500388 Eh
C14CCC 1.05613522 Eh
C24CCC -0.07513032 Eh
H14CCC 179.34894647 Eh
H24CCC 180.04932056 Eh
C15CCC -0.67076198 Eh
C25CCC 0.66499193 Eh
H15CCC 180.52265758 Eh
H25CCC 178.98157878 Eh
C16CCC -0.36594821 Eh
C26CCC -0.19751912 Eh
H16CCC 181.80935269 Eh
H26CCC 177.91678823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0436 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8309 -212.2652 -208.3902 15.8487 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1975.85396802 Eh
Zero-point correction 0.543422 Eh
Thermal correction to Energy 0.570669 Eh
Thermal correction to Enthalpy 0.571613 Eh
Thermal correction to Gibbs Free Energy 0.482206 Eh
Sum of electronic and zero-point Energies -1975.310546 Eh
Sum of electronic and thermal Energies -1975.283299 Eh
Sum of electronic and thermal Enthalpies -1975.282355 Eh
Sum of electronic and thermal Free Energies -1975.371762 Eh

Energy Value Units
H12CC 119.11209063 Eh
H22CC 120.78249524 Eh
C13CC 120.57143808 Eh
C23CC 120.62049799 Eh
H13CC 119.3373364 Eh
H23CC 118.82067773 Eh
C14CC 120.57999478 Eh
C24CC 121.12250684 Eh
H14CC 120.49642453 Eh
H24CC 120.79960691 Eh
C15CC 119.04148349 Eh
C25CC 118.46981082 Eh
H15CC 120.08271776 Eh
H25CC 120.03619036 Eh
C16CC 120.68532059 Eh
C26CC 121.01733541 Eh
H16CC 119.08855355 Eh
H26CC 119.18834604 Eh
H12CCN -0.93454255 Eh
H22CCN 0.19429229 Eh
C13CCN 179.69748673 Eh
C23CCN 180.32051685 Eh
H13CCC 180.08378218 Eh
H23CCC 180.07500388 Eh
C14CCC 1.05613522 Eh
C24CCC -0.07513032 Eh
H14CCC 179.34894647 Eh
H24CCC 180.04932056 Eh
C15CCC -0.67076198 Eh
C25CCC 0.66499193 Eh
H15CCC 180.52265758 Eh
H25CCC 178.98157878 Eh
C16CCC -0.36594821 Eh
C26CCC -0.19751912 Eh
H16CCC 181.80935269 Eh
H26CCC 177.91678823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0436 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8309 -212.2651 -208.3902 15.8487 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1975.88823849 Eh

Energy Value Units
H12CC 119.20431205 Eh
H22CC 120.8155638 Eh
C13CC 120.63271859 Eh
C23CC 120.7090447 Eh
H13CC 119.34867618 Eh
H23CC 118.79581102 Eh
C14CC 120.559124 Eh
C24CC 121.13828087 Eh
H14CC 120.51097299 Eh
H24CC 120.84813927 Eh
C15CC 119.0200092 Eh
C25CC 118.38319161 Eh
H15CC 120.08141788 Eh
H25CC 120.00393236 Eh
C16CC 120.67006859 Eh
C26CC 121.07776647 Eh
H16CC 119.01814593 Eh
H26CC 118.96760868 Eh
H12CCN -0.94891365 Eh
H22CCN 0.22358106 Eh
C13CCN 179.55837766 Eh
C23CCN 180.46375 Eh
H13CCC 180.13051167 Eh
H23CCC 180.0508429 Eh
C14CCC 1.07071015 Eh
C24CCC 0.00310068 Eh
H14CCC 179.38291025 Eh
H24CCC 179.97018048 Eh
C15CCC -0.6436733 Eh
C25CCC 0.54651927 Eh
H15CCC 180.54438579 Eh
H25CCC 179.05953326 Eh
C16CCC -0.36733933 Eh
C26CCC -0.18992284 Eh
H16CCC 181.82743086 Eh
H26CCC 178.19591168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0931 1.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1018 -218.8712 -214.5041 15.4759 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.542246 Eh
Thermal correction to Energy 0.569678 Eh
Thermal correction to Enthalpy 0.570622 Eh
Thermal correction to Gibbs Free Energy 0.480174 Eh
Sum of electronic and zero-point Energies -1975.345992 Eh
Sum of electronic and thermal Energies -1975.318561 Eh
Sum of electronic and thermal Enthalpies -1975.317617 Eh
Sum of electronic and thermal Free Energies -1975.408065 Eh

Energy Value Units
H12CC 119.20431205 Eh
H22CC 120.8155638 Eh
C13CC 120.63271859 Eh
C23CC 120.7090447 Eh
H13CC 119.34867618 Eh
H23CC 118.79581102 Eh
C14CC 120.559124 Eh
C24CC 121.13828087 Eh
H14CC 120.51097299 Eh
H24CC 120.84813927 Eh
C15CC 119.0200092 Eh
C25CC 118.38319161 Eh
H15CC 120.08141788 Eh
H25CC 120.00393236 Eh
C16CC 120.67006859 Eh
C26CC 121.07776647 Eh
H16CC 119.01814593 Eh
H26CC 118.96760868 Eh
H12CCN -0.94891365 Eh
H22CCN 0.22358106 Eh
C13CCN 179.55837766 Eh
C23CCN 180.46375 Eh
H13CCC 180.13051167 Eh
H23CCC 180.0508429 Eh
C14CCC 1.07071015 Eh
C24CCC 0.00310068 Eh
H14CCC 179.38291025 Eh
H24CCC 179.97018048 Eh
C15CCC -0.6436733 Eh
C25CCC 0.54651927 Eh
H15CCC 180.54438579 Eh
H25CCC 179.05953326 Eh
C16CCC -0.36733933 Eh
C26CCC -0.18992284 Eh
H16CCC 181.82743086 Eh
H26CCC 178.19591168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0931 1.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1018 -218.8712 -214.5041 15.4759 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1985.55549756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9040 0.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6660 -212.9558 -209.8025 13.8023 0.0000 0.0000

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