GENERAL INFO

Title: /3c-pipr3/3c-pipr3-99-lig/3c-pipr3-99-lig-opt 3c-pipr3-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4967
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C9H21P
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: -695.952030072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2479 -0.1067 1.2016 1.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6191 -73.6497 -78.0513 0.1308 -0.3771 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -695.952030072 Eh
Zero-point correction 0.275134 Eh
Thermal correction to Energy 0.289917 Eh
Thermal correction to Enthalpy 0.290861 Eh
Thermal correction to Gibbs Free Energy 0.235472 Eh
Sum of electronic and zero-point Energies -695.676896 Eh
Sum of electronic and thermal Energies -695.662113 Eh
Sum of electronic and thermal Enthalpies -695.661169 Eh
Sum of electronic and thermal Free Energies -695.716558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2479 -0.1067 1.2016 1.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6191 -73.6497 -78.0513 0.1308 -0.3772 0.0015

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