GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-34-ya 3d-cyjohnphos-34-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1325
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H42BO4PPd
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: -2112.74405876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1551 -8.2685 -2.9958 9.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9195 -260.8721 -261.9595 -13.3523 -3.9162 -1.3110

JOB |

Energies

Energy Value Units
SCF Done: -2112.74405876 Eh
Zero-point correction 0.679044 Eh
Thermal correction to Energy 0.718948 Eh
Thermal correction to Enthalpy 0.719892 Eh
Thermal correction to Gibbs Free Energy 0.607409 Eh
Sum of electronic and zero-point Energies -2112.065015 Eh
Sum of electronic and thermal Energies -2112.025111 Eh
Sum of electronic and thermal Enthalpies -2112.024166 Eh
Sum of electronic and thermal Free Energies -2112.136650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1551 -8.2685 -2.9958 9.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9196 -260.8723 -261.9596 -13.3523 -3.9162 -1.3111

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