GENERAL INFO

Title: /2d-potol3/2d-potol3-84-lig 2d-potol3-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C21H21P
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: -1152.40708881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0035 -0.3416 0.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8142 -129.8299 -136.6668 -0.0063 -0.0067 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1152.40708881 Eh
Zero-point correction 0.346827 Eh
Thermal correction to Energy 0.367996 Eh
Thermal correction to Enthalpy 0.368941 Eh
Thermal correction to Gibbs Free Energy 0.296375 Eh
Sum of electronic and zero-point Energies -1152.060261 Eh
Sum of electronic and thermal Energies -1152.039092 Eh
Sum of electronic and thermal Enthalpies -1152.038148 Eh
Sum of electronic and thermal Free Energies -1152.110714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0035 -0.3416 0.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8141 -129.8298 -136.6668 -0.0062 -0.0067 -0.0054

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