GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-60-t3ob 3o-tbubrettphos-60-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2245
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H52BO6PPd
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: -2154.75510887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2786 5.1859 0.4585 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0319 -252.0091 -279.4519 9.8195 8.9519 2.6669

JOB |

Energies

Energy Value Units
SCF Done: -2154.75510887 Eh
Zero-point correction 0.767302 Eh
Thermal correction to Energy 0.816248 Eh
Thermal correction to Enthalpy 0.817192 Eh
Thermal correction to Gibbs Free Energy 0.690923 Eh
Sum of electronic and zero-point Energies -2153.987807 Eh
Sum of electronic and thermal Energies -2153.938861 Eh
Sum of electronic and thermal Enthalpies -2153.937917 Eh
Sum of electronic and thermal Free Energies -2154.064186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2786 5.1859 0.4586 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0319 -252.0093 -279.4519 9.8195 8.9519 2.6668

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