GENERAL INFO

Title: /3b-phjohnphos/3b-phjohnphos-21-t4 3b-phjohnphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1433
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H29O2PPd
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: -1929.81347877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8243 -1.1981 -1.1207 1.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7151 -220.2336 -231.6334 0.2266 9.3692 -5.2074

JOB |

Energies

Energy Value Units
SCF Done: -1929.81347877 Eh
Zero-point correction 0.518456 Eh
Thermal correction to Energy 0.553799 Eh
Thermal correction to Enthalpy 0.554743 Eh
Thermal correction to Gibbs Free Energy 0.449277 Eh
Sum of electronic and zero-point Energies -1929.295023 Eh
Sum of electronic and thermal Energies -1929.259680 Eh
Sum of electronic and thermal Enthalpies -1929.258736 Eh
Sum of electronic and thermal Free Energies -1929.364201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8244 -1.1981 -1.1207 1.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7151 -220.2335 -231.6337 0.2266 9.3691 -5.2074

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