GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-99-lig/3t-tbujohnphos-99-lig-opt 3t-tbujohnphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3767
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H27P
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: -1117.93645877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7812 0.6516 0.0099 1.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1447 -130.2496 -135.5945 1.7661 3.8566 0.7986

JOB |

Energies

Energy Value Units
SCF Done: -1117.93645877 Eh
Zero-point correction 0.404898 Eh
Thermal correction to Energy 0.427670 Eh
Thermal correction to Enthalpy 0.428614 Eh
Thermal correction to Gibbs Free Energy 0.354625 Eh
Sum of electronic and zero-point Energies -1117.531560 Eh
Sum of electronic and thermal Energies -1117.508789 Eh
Sum of electronic and thermal Enthalpies -1117.507845 Eh
Sum of electronic and thermal Free Energies -1117.581834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7812 0.6517 0.0099 1.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1448 -130.2495 -135.5946 1.7661 3.8566 0.7986

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