GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-58-c2alt 3d-cyjohnphos-58-c2alt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1288
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: -2112.78542265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7821 -4.2921 -0.4542 5.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.9999 -263.9598 -256.5582 6.9624 -7.5999 -2.1140

JOB |

Energies

Energy Value Units
SCF Done: -2112.78542265 Eh
Zero-point correction 0.679338 Eh
Thermal correction to Energy 0.720293 Eh
Thermal correction to Enthalpy 0.721237 Eh
Thermal correction to Gibbs Free Energy 0.603917 Eh
Sum of electronic and zero-point Energies -2112.106085 Eh
Sum of electronic and thermal Energies -2112.065130 Eh
Sum of electronic and thermal Enthalpies -2112.064185 Eh
Sum of electronic and thermal Free Energies -2112.181506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7822 -4.2921 -0.4541 5.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.0003 -263.9601 -256.5584 6.9622 -7.6001 -2.1140

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