GENERAL INFO

Title: /3c-phdavephos/3c-phdavephos-19-t3 3c-phdavephos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1387
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H34NO2PPd
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: -2063.52358246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8181 2.3205 2.1594 4.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1194 -254.6727 -247.0366 -3.9848 -2.0232 -2.9424

JOB |

Energies

Energy Value Units
SCF Done: -2063.52358246 Eh
Zero-point correction 0.590354 Eh
Thermal correction to Energy 0.629295 Eh
Thermal correction to Enthalpy 0.630240 Eh
Thermal correction to Gibbs Free Energy 0.519354 Eh
Sum of electronic and zero-point Energies -2062.933228 Eh
Sum of electronic and thermal Energies -2062.894287 Eh
Sum of electronic and thermal Enthalpies -2062.893343 Eh
Sum of electronic and thermal Free Energies -2063.004228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8182 2.3205 2.1593 4.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1198 -254.6730 -247.0368 -3.9849 -2.0231 -2.9423

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