GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-18-t3-boh3/3l-phdavephos-18-t3-boh3-opt 3l-phdavephos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4335
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H37BNO5PPd
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: -2315.58315527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0341 3.6619 2.6932 4.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3317 -269.9385 -268.7275 -8.1698 -1.1530 -5.8843

JOB |

Energies

Energy Value Units
SCF Done: -2315.58315527 Eh
Zero-point correction 0.639257 Eh
Thermal correction to Energy 0.684352 Eh
Thermal correction to Enthalpy 0.685296 Eh
Thermal correction to Gibbs Free Energy 0.558965 Eh
Sum of electronic and zero-point Energies -2314.943899 Eh
Sum of electronic and thermal Energies -2314.898804 Eh
Sum of electronic and thermal Enthalpies -2314.897859 Eh
Sum of electronic and thermal Free Energies -2315.024190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0341 3.6619 2.6932 4.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3323 -269.9385 -268.7278 -8.1699 -1.1529 -5.8843

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