GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-99-lig/3l-phdavephos-99-lig-opt 3l-phdavephos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4319
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H24NP
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: -1399.01800388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1263 -1.0039 -0.5424 1.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1484 -167.0584 -161.5382 -0.2285 3.0871 -2.2443

JOB |

Energies

Energy Value Units
SCF Done: -1399.01800388 Eh
Zero-point correction 0.416658 Eh
Thermal correction to Energy 0.441598 Eh
Thermal correction to Enthalpy 0.442542 Eh
Thermal correction to Gibbs Free Energy 0.361346 Eh
Sum of electronic and zero-point Energies -1398.601346 Eh
Sum of electronic and thermal Energies -1398.576406 Eh
Sum of electronic and thermal Enthalpies -1398.575462 Eh
Sum of electronic and thermal Free Energies -1398.656657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1263 -1.0038 -0.5424 1.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1484 -167.0585 -161.5383 -0.2285 3.0871 -2.2443

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