GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-05-c2 3d-cyjohnphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1366
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: -2112.78774234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 -4.2768 1.8907 4.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7395 -257.7639 -256.5745 -4.1681 9.1903 4.8840

JOB |

Energies

Energy Value Units
SCF Done: -2112.78774234 Eh
Zero-point correction 0.679026 Eh
Thermal correction to Energy 0.719709 Eh
Thermal correction to Enthalpy 0.720653 Eh
Thermal correction to Gibbs Free Energy 0.604338 Eh
Sum of electronic and zero-point Energies -2112.108716 Eh
Sum of electronic and thermal Energies -2112.068033 Eh
Sum of electronic and thermal Enthalpies -2112.067089 Eh
Sum of electronic and thermal Free Energies -2112.183404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 -4.2768 1.8907 4.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7392 -257.7637 -256.5743 -4.1682 9.1904 4.8839

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