GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-99-lig/9c-etjohnphos-99-lig-opt 9c-etjohnphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3055
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H19P
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: -961.018977425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6107 0.5241 -0.6662 1.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8876 -107.5176 -108.3314 2.8364 -3.0668 1.5230

JOB |

Energies

Energy Value Units
SCF Done: -961.018977425 Eh
Zero-point correction 0.296590 Eh
Thermal correction to Energy 0.313934 Eh
Thermal correction to Enthalpy 0.314878 Eh
Thermal correction to Gibbs Free Energy 0.250908 Eh
Sum of electronic and zero-point Energies -960.722387 Eh
Sum of electronic and thermal Energies -960.705044 Eh
Sum of electronic and thermal Enthalpies -960.704100 Eh
Sum of electronic and thermal Free Energies -960.768070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6108 0.5241 -0.6662 1.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8876 -107.5177 -108.3314 2.8364 -3.0668 1.5229

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