GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-20-ts-t3-t4/3l-phdavephos-20-ts-t3-t4-opt 3l-phdavephos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4331
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H34NO2PPd
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: -2063.49153820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4338 -0.3127 -2.5720 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4239 -252.4069 -249.6712 -3.1536 -1.9328 -4.3071

JOB |

Energies

Energy Value Units
SCF Done: -2063.49153820 Eh
Zero-point correction 0.585014 Eh
Thermal correction to Energy 0.623678 Eh
Thermal correction to Enthalpy 0.624622 Eh
Thermal correction to Gibbs Free Energy 0.512749 Eh
Sum of electronic and zero-point Energies -2062.906524 Eh
Sum of electronic and thermal Energies -2062.867860 Eh
Sum of electronic and thermal Enthalpies -2062.866916 Eh
Sum of electronic and thermal Free Energies -2062.978790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4338 -0.3126 -2.5720 2.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4243 -252.4070 -249.6713 -3.1537 -1.9326 -4.3070

JOB |

Energies

Energy Value Units
SCF Done: -2063.49544162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7971 -0.2874 -1.7569 2.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6103 -252.6353 -250.1654 -3.8231 -1.6488 -4.4181

JOB |

Energies

Energy Value Units
SCF Done: -2063.49544162 Eh
Zero-point correction 0.585125 Eh
Thermal correction to Energy 0.623707 Eh
Thermal correction to Enthalpy 0.624651 Eh
Thermal correction to Gibbs Free Energy 0.514045 Eh
Sum of electronic and zero-point Energies -2062.910317 Eh
Sum of electronic and thermal Energies -2062.871735 Eh
Sum of electronic and thermal Enthalpies -2062.870790 Eh
Sum of electronic and thermal Free Energies -2062.981397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7971 -0.2874 -1.7569 2.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6102 -252.6352 -250.1654 -3.8231 -1.6488 -4.4181

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