GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-65-t4ob/3w-tbuxphos-65-t4ob-opt 3w-tbuxphos-65-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3569
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.29724269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1572 -0.9322 0.9256 3.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.5654 -281.4818 -296.9994 -0.2568 -4.5603 -3.3123

JOB |

Energies

Energy Value Units
SCF Done: -2311.29724269 Eh
Zero-point correction 0.849998 Eh
Thermal correction to Energy 0.902886 Eh
Thermal correction to Enthalpy 0.903830 Eh
Thermal correction to Gibbs Free Energy 0.765506 Eh
Sum of electronic and zero-point Energies -2310.447245 Eh
Sum of electronic and thermal Energies -2310.394357 Eh
Sum of electronic and thermal Enthalpies -2310.393412 Eh
Sum of electronic and thermal Free Energies -2310.531737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1572 -0.9322 0.9256 3.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.5655 -281.4816 -296.9991 -0.2569 -4.5604 -3.3123

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