GENERAL INFO

Title: /3c-phdavephos/3c-phdavephos-09-c3 3c-phdavephos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1406
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: -2063.54066022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6225 4.5314 -1.1870 5.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6840 -255.4700 -250.2405 -3.8450 1.8339 6.0394

JOB |

Energies

Energy Value Units
SCF Done: -2063.54066022 Eh
Zero-point correction 0.589341 Eh
Thermal correction to Energy 0.628588 Eh
Thermal correction to Enthalpy 0.629532 Eh
Thermal correction to Gibbs Free Energy 0.516815 Eh
Sum of electronic and zero-point Energies -2062.951319 Eh
Sum of electronic and thermal Energies -2062.912072 Eh
Sum of electronic and thermal Enthalpies -2062.911128 Eh
Sum of electronic and thermal Free Energies -2063.023846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6225 4.5314 -1.1870 5.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6843 -255.4702 -250.2406 -3.8449 1.8339 6.0394

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