GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-99-lig/9a-cbujohnphos-99-lig-opt 9a-cbujohnphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3175
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H23P
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: -1115.49586712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7709 0.1373 0.2867 0.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3421 -128.0100 -129.5405 3.9725 -3.8868 -0.6669

JOB |

Energies

Energy Value Units
SCF Done: -1115.49586712 Eh
Zero-point correction 0.365548 Eh
Thermal correction to Energy 0.385261 Eh
Thermal correction to Enthalpy 0.386205 Eh
Thermal correction to Gibbs Free Energy 0.317086 Eh
Sum of electronic and zero-point Energies -1115.130319 Eh
Sum of electronic and thermal Energies -1115.110606 Eh
Sum of electronic and thermal Enthalpies -1115.109662 Eh
Sum of electronic and thermal Free Energies -1115.178781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7709 0.1373 0.2868 0.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3421 -128.0099 -129.5404 3.9725 -3.8868 -0.6669

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