GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-99-lig/3k-phjohnphos-99-lig-opt 3k-phjohnphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4373
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H19P
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: -1265.30923624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0570 -0.4829 1.1346 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6110 -147.4416 -146.5117 -6.3252 0.6722 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1265.30923624 Eh
Zero-point correction 0.345620 Eh
Thermal correction to Energy 0.366648 Eh
Thermal correction to Enthalpy 0.367593 Eh
Thermal correction to Gibbs Free Energy 0.293957 Eh
Sum of electronic and zero-point Energies -1264.963617 Eh
Sum of electronic and thermal Energies -1264.942588 Eh
Sum of electronic and thermal Enthalpies -1264.941644 Eh
Sum of electronic and thermal Free Energies -1265.015280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0570 -0.4829 1.1346 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6111 -147.4416 -146.5117 -6.3253 0.6722 -0.0056

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