GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-99-lig/3z-adjohnphos-99-lig-opt 3z-adjohnphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3235
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H39P
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: -1581.60933214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4888 -0.6621 0.6714 1.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3785 -208.8408 -201.7398 -0.6170 0.0719 -0.3050

JOB |

Energies

Energy Value Units
SCF Done: -1581.60933214 Eh
Zero-point correction 0.622115 Eh
Thermal correction to Energy 0.649033 Eh
Thermal correction to Enthalpy 0.649978 Eh
Thermal correction to Gibbs Free Energy 0.566123 Eh
Sum of electronic and zero-point Energies -1580.987217 Eh
Sum of electronic and thermal Energies -1580.960299 Eh
Sum of electronic and thermal Enthalpies -1580.959355 Eh
Sum of electronic and thermal Free Energies -1581.043209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4888 -0.6621 0.6714 1.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3783 -208.8408 -201.7396 -0.6171 0.0719 -0.3050

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