GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-72-t4-boh3h2o/3x-tbubrettphos-72-t4-boh3h2o-opt 3x-tbubrettphos-72-t4-boh3h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3435
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: -2692.53206610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5716 5.4469 5.6981 8.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.8361 -310.7723 -308.5386 -5.0287 10.7537 10.6771

JOB |

Energies

Energy Value Units
SCF Done: -2692.53206610 Eh
Zero-point correction 0.962607 Eh
Thermal correction to Energy 1.025352 Eh
Thermal correction to Enthalpy 1.026297 Eh
Thermal correction to Gibbs Free Energy 0.867851 Eh
Sum of electronic and zero-point Energies -2691.569460 Eh
Sum of electronic and thermal Energies -2691.506714 Eh
Sum of electronic and thermal Enthalpies -2691.505769 Eh
Sum of electronic and thermal Free Energies -2691.664215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5716 5.4469 5.6981 8.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.8361 -310.7724 -308.5386 -5.0286 10.7538 10.6771

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