GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-69-t4-boh3/3x-tbubrettphos-69-t4-boh3-opt 3x-tbubrettphos-69-t4-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3441
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.23612512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5608 -0.2116 2.9193 8.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.6266 -315.3479 -333.9340 9.9394 -11.2978 4.7336

JOB |

Energies

Energy Value Units
SCF Done: -2616.23612512 Eh
Zero-point correction 0.938051 Eh
Thermal correction to Energy 0.997868 Eh
Thermal correction to Enthalpy 0.998812 Eh
Thermal correction to Gibbs Free Energy 0.846788 Eh
Sum of electronic and zero-point Energies -2615.298074 Eh
Sum of electronic and thermal Energies -2615.238257 Eh
Sum of electronic and thermal Enthalpies -2615.237313 Eh
Sum of electronic and thermal Free Energies -2615.389337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5607 -0.2116 2.9192 8.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.6255 -315.3476 -333.9337 9.9397 -11.2981 4.7336

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