GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-64-t3ob-1h2o 3p-me4tbuxphos-64-t3ob-1h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2198
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C33H58BO5PPd
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: -2159.36819475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4407 -0.4535 0.0824 4.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3354 -268.6177 -275.9833 -2.8240 2.1857 2.8061

JOB |

Energies

Energy Value Units
SCF Done: -2159.36819475 Eh
Zero-point correction 0.838488 Eh
Thermal correction to Energy 0.890366 Eh
Thermal correction to Enthalpy 0.891310 Eh
Thermal correction to Gibbs Free Energy 0.758169 Eh
Sum of electronic and zero-point Energies -2158.529707 Eh
Sum of electronic and thermal Energies -2158.477829 Eh
Sum of electronic and thermal Enthalpies -2158.476885 Eh
Sum of electronic and thermal Free Energies -2158.610026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4407 -0.4534 0.0824 4.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3352 -268.6177 -275.9832 -2.8241 2.1857 2.8060

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