GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_1_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452053
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1985.55549756 Eh

Energy Value Units
H12CC 119.01484974 Eh
H22CC 120.46181878 Eh
C13CC 120.60574735 Eh
C23CC 120.48439515 Eh
H13CC 119.22586546 Eh
H23CC 118.9034675 Eh
C14CC 120.62717418 Eh
C24CC 121.00693759 Eh
H14CC 120.5177792 Eh
H24CC 120.63414376 Eh
C15CC 119.0064497 Eh
C25CC 118.75076339 Eh
H15CC 120.11528498 Eh
H25CC 120.10533443 Eh
C16CC 120.78553793 Eh
C26CC 120.84822017 Eh
H16CC 119.04220081 Eh
H26CC 119.6207846 Eh
H12CCN -1.28460975 Eh
H22CCN 0.33705249 Eh
C13CCN 180.02028324 Eh
C23CCN 180.14866283 Eh
H13CCC 180.0072524 Eh
H23CCC 180.08335959 Eh
C14CCC 1.24442316 Eh
C24CCC -0.16288552 Eh
H14CCC 179.21687949 Eh
H24CCC 180.03830811 Eh
C15CCC -0.65438683 Eh
C25CCC 0.76956039 Eh
H15CCC 180.52051597 Eh
H25CCC 178.80435958 Eh
C16CCC -0.47251908 Eh
C26CCC -0.12054754 Eh
H16CCC 182.32103569 Eh
H26CCC 177.16653656 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 -212.9557 -209.8025 13.8024 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1985.55549756 Eh
Zero-point correction 0.506088 Eh
Thermal correction to Energy 0.535623 Eh
Thermal correction to Enthalpy 0.536567 Eh
Thermal correction to Gibbs Free Energy 0.442059 Eh
Sum of electronic and zero-point Energies -1985.049409 Eh
Sum of electronic and thermal Energies -1985.019874 Eh
Sum of electronic and thermal Enthalpies -1985.018930 Eh
Sum of electronic and thermal Free Energies -1985.113439 Eh

Energy Value Units
H12CC 119.01484974 Eh
H22CC 120.46181878 Eh
C13CC 120.60574735 Eh
C23CC 120.48439515 Eh
H13CC 119.22586546 Eh
H23CC 118.9034675 Eh
C14CC 120.62717418 Eh
C24CC 121.00693759 Eh
H14CC 120.5177792 Eh
H24CC 120.63414376 Eh
C15CC 119.0064497 Eh
C25CC 118.75076339 Eh
H15CC 120.11528498 Eh
H25CC 120.10533443 Eh
C16CC 120.78553793 Eh
C26CC 120.84822017 Eh
H16CC 119.04220081 Eh
H26CC 119.6207846 Eh
H12CCN -1.28460975 Eh
H22CCN 0.33705249 Eh
C13CCN 180.02028324 Eh
C23CCN 180.14866283 Eh
H13CCC 180.0072524 Eh
H23CCC 180.08335959 Eh
C14CCC 1.24442316 Eh
C24CCC -0.16288552 Eh
H14CCC 179.21687949 Eh
H24CCC 180.03830811 Eh
C15CCC -0.65438683 Eh
C25CCC 0.76956039 Eh
H15CCC 180.52051597 Eh
H25CCC 178.80435958 Eh
C16CCC -0.47251908 Eh
C26CCC -0.12054754 Eh
H16CCC 182.32103569 Eh
H26CCC 177.16653656 Eh

IR spectrum

Selected frequency:

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
-189.6661 -212.9559 -209.8025 13.8022 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1985.60130943 Eh

Energy Value Units
H12CC 119.17916256 Eh
H22CC 120.54555743 Eh
C13CC 120.71685 Eh
C23CC 120.5860673 Eh
H13CC 119.17908751 Eh
H23CC 118.87702276 Eh
C14CC 120.6576963 Eh
C24CC 121.02115705 Eh
H14CC 120.55889828 Eh
H24CC 120.69053768 Eh
C15CC 118.90868723 Eh
C25CC 118.66087374 Eh
H15CC 120.11828279 Eh
H25CC 120.09278276 Eh
C16CC 120.81896117 Eh
C26CC 120.8951326 Eh
H16CC 118.84633538 Eh
H26CC 119.39894166 Eh
H12CCN -1.41113907 Eh
H22CCN 0.27818945 Eh
C13CCN 179.8429876 Eh
C23CCN 180.20590451 Eh
H13CCC 179.99893165 Eh
H23CCC 180.08503545 Eh
C14CCC 1.2576805 Eh
C24CCC -0.092244 Eh
H14CCC 179.22209526 Eh
H24CCC 179.9534671 Eh
C15CCC -0.58470245 Eh
C25CCC 0.66218767 Eh
H15CCC 180.47998689 Eh
H25CCC 178.82374391 Eh
C16CCC -0.51631077 Eh
C26CCC -0.15721479 Eh
H16CCC 182.17235041 Eh
H26CCC 177.53113155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8718 0.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6830 -221.6494 -217.0670 14.1830 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.504879 Eh
Thermal correction to Energy 0.534612 Eh
Thermal correction to Enthalpy 0.535556 Eh
Thermal correction to Gibbs Free Energy 0.439569 Eh
Sum of electronic and zero-point Energies -1985.096431 Eh
Sum of electronic and thermal Energies -1985.066697 Eh
Sum of electronic and thermal Enthalpies -1985.065753 Eh
Sum of electronic and thermal Free Energies -1985.161740 Eh

Energy Value Units
H12CC 119.17916256 Eh
H22CC 120.54555743 Eh
C13CC 120.71685 Eh
C23CC 120.5860673 Eh
H13CC 119.17908751 Eh
H23CC 118.87702276 Eh
C14CC 120.6576963 Eh
C24CC 121.02115705 Eh
H14CC 120.55889828 Eh
H24CC 120.69053768 Eh
C15CC 118.90868723 Eh
C25CC 118.66087374 Eh
H15CC 120.11828279 Eh
H25CC 120.09278276 Eh
C16CC 120.81896117 Eh
C26CC 120.8951326 Eh
H16CC 118.84633538 Eh
H26CC 119.39894166 Eh
H12CCN -1.41113907 Eh
H22CCN 0.27818945 Eh
C13CCN 179.8429876 Eh
C23CCN 180.20590451 Eh
H13CCC 179.99893165 Eh
H23CCC 180.08503545 Eh
C14CCC 1.2576805 Eh
C24CCC -0.092244 Eh
H14CCC 179.22209526 Eh
H24CCC 179.9534671 Eh
C15CCC -0.58470245 Eh
C25CCC 0.66218767 Eh
H15CCC 180.47998689 Eh
H25CCC 178.82374391 Eh
C16CCC -0.51631077 Eh
C26CCC -0.15721479 Eh
H16CCC 182.17235041 Eh
H26CCC 177.53113155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8718 0.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6830 -221.6494 -217.0670 14.1829 0.0000 0.0000

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