GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-00-lpdoh2 3d-cyjohnphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2506
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C48H66O4P2Pd2
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: -3103.78272833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 0.1252 0.0649 0.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.3909 -374.5727 -380.0615 -16.8744 -10.5997 -6.0321

JOB |

Energies

Energy Value Units
SCF Done: -3103.78272833 Eh
Zero-point correction 1.020542 Eh
Thermal correction to Energy 1.079619 Eh
Thermal correction to Enthalpy 1.080563 Eh
Thermal correction to Gibbs Free Energy 0.925328 Eh
Sum of electronic and zero-point Energies -3102.762186 Eh
Sum of electronic and thermal Energies -3102.703110 Eh
Sum of electronic and thermal Enthalpies -3102.702166 Eh
Sum of electronic and thermal Free Energies -3102.857401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 0.1252 0.0649 0.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.3911 -374.5728 -380.0615 -16.8744 -10.5997 -6.0321

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