GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-09-c3/3v-tbudavephos-09-c3-opt 3v-tbudavephos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3693
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H42NO2PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1916.16324351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0216 -2.9953 1.1766 5.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7562 -234.8734 -244.6915 5.4547 2.1869 5.1322

JOB |

Energies

Energy Value Units
SCF Done: -1916.16324351 Eh
Zero-point correction 0.649805 Eh
Thermal correction to Energy 0.690191 Eh
Thermal correction to Enthalpy 0.691135 Eh
Thermal correction to Gibbs Free Energy 0.580896 Eh
Sum of electronic and zero-point Energies -1915.513438 Eh
Sum of electronic and thermal Energies -1915.473052 Eh
Sum of electronic and thermal Enthalpies -1915.472108 Eh
Sum of electronic and thermal Free Energies -1915.582347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0216 -2.9953 1.1766 5.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7560 -234.8734 -244.6915 5.4547 2.1869 5.1322

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