GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-44-ts-t3-p1 9d-mejohnphos-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2110
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H40O2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2429.63357763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4075 0.3326 -3.7583 4.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0841 -264.9090 -281.1498 0.5454 7.6730 4.4508

JOB |

Energies

Energy Value Units
SCF Done: -2429.63357763 Eh
Zero-point correction 0.655285 Eh
Thermal correction to Energy 0.699122 Eh
Thermal correction to Enthalpy 0.700066 Eh
Thermal correction to Gibbs Free Energy 0.578633 Eh
Sum of electronic and zero-point Energies -2428.978293 Eh
Sum of electronic and thermal Energies -2428.934456 Eh
Sum of electronic and thermal Enthalpies -2428.933512 Eh
Sum of electronic and thermal Free Energies -2429.054945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4075 0.3325 -3.7583 4.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0841 -264.9089 -281.1498 0.5454 7.6730 4.4508

JOB |

Energies

Energy Value Units
SCF Done: -2429.63491469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4514 -0.6187 -3.6187 4.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0607 -263.9227 -280.8638 2.3694 8.1456 0.8102

JOB |

Energies

Energy Value Units
SCF Done: -2429.63491469 Eh
Zero-point correction 0.655454 Eh
Thermal correction to Energy 0.700053 Eh
Thermal correction to Enthalpy 0.700997 Eh
Thermal correction to Gibbs Free Energy 0.577205 Eh
Sum of electronic and zero-point Energies -2428.979461 Eh
Sum of electronic and thermal Energies -2428.934862 Eh
Sum of electronic and thermal Enthalpies -2428.933917 Eh
Sum of electronic and thermal Free Energies -2429.057710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4514 -0.6188 -3.6188 4.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0608 -263.9227 -280.8638 2.3694 8.1457 0.8101

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