GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-41-p1-boh3/3d-pcpt3-41-p1-boh3-opt 3d-pcpt3-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4909
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H65BO4P2Pd
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: -2695.85591012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0931 -4.2135 -4.0315 7.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.0306 -319.5566 -330.4473 0.3620 6.8445 -0.1871

JOB |

Energies

Energy Value Units
SCF Done: -2695.85591012 Eh
Zero-point correction 0.969274 Eh
Thermal correction to Energy 1.022199 Eh
Thermal correction to Enthalpy 1.023143 Eh
Thermal correction to Gibbs Free Energy 0.880913 Eh
Sum of electronic and zero-point Energies -2694.886636 Eh
Sum of electronic and thermal Energies -2694.833711 Eh
Sum of electronic and thermal Enthalpies -2694.832767 Eh
Sum of electronic and thermal Free Energies -2694.974997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0931 -4.2135 -4.0315 7.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.0311 -319.5567 -330.4474 0.3621 6.8444 -0.1871

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