GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-99-lig/3m-cyjohnphos-99-lig-opt 3m-cyjohnphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4211
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H31P
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: -1272.50223117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8305 0.1534 -0.6270 1.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3120 -154.5174 -154.1495 0.2291 2.1449 0.7561

JOB |

Energies

Energy Value Units
SCF Done: -1272.50223117 Eh
Zero-point correction 0.480538 Eh
Thermal correction to Energy 0.504068 Eh
Thermal correction to Enthalpy 0.505012 Eh
Thermal correction to Gibbs Free Energy 0.427124 Eh
Sum of electronic and zero-point Energies -1272.021694 Eh
Sum of electronic and thermal Energies -1271.998163 Eh
Sum of electronic and thermal Enthalpies -1271.997219 Eh
Sum of electronic and thermal Free Energies -1272.075107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8305 0.1534 -0.6269 1.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3120 -154.5173 -154.1492 0.2292 2.1450 0.7562

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