GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-84-t3-boh3h2o/3w-tbuxphos-84-t3-boh3h2o-opt 3w-tbuxphos-84-t3-boh3h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3529
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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: -2463.91710666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2943 2.7744 0.9117 5.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6554 -319.7209 -306.7319 -15.9035 5.5947 -1.9408

JOB |

Energies

Energy Value Units
SCF Done: -2463.91710666 Eh
Zero-point correction 0.900515 Eh
Thermal correction to Energy 0.957216 Eh
Thermal correction to Enthalpy 0.958160 Eh
Thermal correction to Gibbs Free Energy 0.813489 Eh
Sum of electronic and zero-point Energies -2463.016592 Eh
Sum of electronic and thermal Energies -2462.959891 Eh
Sum of electronic and thermal Enthalpies -2462.958946 Eh
Sum of electronic and thermal Free Energies -2463.103618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2943 2.7744 0.9117 5.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6555 -319.7209 -306.7319 -15.9035 5.5947 -1.9408

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