GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-18-t3-boh3/3v-tbudavephos-18-t3-boh3-opt 3v-tbudavephos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3675
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H45BNO5PPd
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: -2168.20115908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8572 -1.2058 1.8236 2.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6018 -243.3616 -266.3219 -0.2885 -5.1742 -13.4813

JOB |

Energies

Energy Value Units
SCF Done: -2168.20115908 Eh
Zero-point correction 0.699014 Eh
Thermal correction to Energy 0.745610 Eh
Thermal correction to Enthalpy 0.746554 Eh
Thermal correction to Gibbs Free Energy 0.621260 Eh
Sum of electronic and zero-point Energies -2167.502145 Eh
Sum of electronic and thermal Energies -2167.455549 Eh
Sum of electronic and thermal Enthalpies -2167.454605 Eh
Sum of electronic and thermal Free Energies -2167.579899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8572 -1.2059 1.8236 2.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6017 -243.3616 -266.3218 -0.2885 -5.1742 -13.4812

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