GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-39-t2-lig 9a-cbujohnphos-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2134
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H57BO4P2Pd
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: -3071.28330790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4233 0.7666 -4.1218 4.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.0843 -355.9865 -365.1228 0.1864 4.0450 4.5108

JOB |

Energies

Energy Value Units
SCF Done: -3071.28330790 Eh
Zero-point correction 0.929932 Eh
Thermal correction to Energy 0.988642 Eh
Thermal correction to Enthalpy 0.989586 Eh
Thermal correction to Gibbs Free Energy 0.833152 Eh
Sum of electronic and zero-point Energies -3070.353376 Eh
Sum of electronic and thermal Energies -3070.294666 Eh
Sum of electronic and thermal Enthalpies -3070.293722 Eh
Sum of electronic and thermal Free Energies -3070.450156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4233 0.7666 -4.1219 4.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.0842 -355.9866 -365.1227 0.1864 4.0449 4.5109

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