GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-84-t3-boh3h2o/3x-tbubrettphos-84-t3-boh3h2o-opt 3x-tbubrettphos-84-t3-boh3h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3409
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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: -2692.52053866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1253 -4.8396 0.6695 5.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.7126 -331.2647 -319.5908 10.2151 -0.5711 -3.4997

JOB |

Energies

Energy Value Units
SCF Done: -2692.52053866 Eh
Zero-point correction 0.961905 Eh
Thermal correction to Energy 1.024562 Eh
Thermal correction to Enthalpy 1.025506 Eh
Thermal correction to Gibbs Free Energy 0.866238 Eh
Sum of electronic and zero-point Energies -2691.558634 Eh
Sum of electronic and thermal Energies -2691.495977 Eh
Sum of electronic and thermal Enthalpies -2691.495032 Eh
Sum of electronic and thermal Free Energies -2691.654300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1252 -4.8396 0.6695 5.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.7125 -331.2648 -319.5909 10.2150 -0.5712 -3.4996

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