GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-57-koh-ref 3k-tbujohnphos-57-koh-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/996
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H30O3PPdK
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: -2072.69084481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1270 -3.7719 -3.4818 6.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0148 -186.6664 -189.9037 -2.4231 -9.1662 -1.7122

JOB |

Energies

Energy Value Units
SCF Done: -2072.69084481 Eh
Zero-point correction 0.447776 Eh
Thermal correction to Energy 0.479240 Eh
Thermal correction to Enthalpy 0.480184 Eh
Thermal correction to Gibbs Free Energy 0.388715 Eh
Sum of electronic and zero-point Energies -2072.243068 Eh
Sum of electronic and thermal Energies -2072.211605 Eh
Sum of electronic and thermal Enthalpies -2072.210661 Eh
Sum of electronic and thermal Free Energies -2072.302130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1270 -3.7719 -3.4818 6.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0150 -186.6666 -189.9038 -2.4232 -9.1662 -1.7122

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