GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-84-lig 3m-tbudavephos-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/899
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H32NP
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: -1251.64497507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5516 -0.1294 -1.0269 1.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9406 -150.0453 -152.9655 1.3047 0.3035 -0.7730

JOB |

Energies

Energy Value Units
SCF Done: -1251.64497507 Eh
Zero-point correction 0.475841 Eh
Thermal correction to Energy 0.502583 Eh
Thermal correction to Enthalpy 0.503527 Eh
Thermal correction to Gibbs Free Energy 0.422432 Eh
Sum of electronic and zero-point Energies -1251.169134 Eh
Sum of electronic and thermal Energies -1251.142392 Eh
Sum of electronic and thermal Enthalpies -1251.141448 Eh
Sum of electronic and thermal Free Energies -1251.222543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5516 -0.1294 -1.0268 1.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9405 -150.0453 -152.9654 1.3047 0.3035 -0.7729

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