GENERAL INFO

Title: /3e-pcy3/3e-pcy3-53-ts-ref/3e-pcy3-53-ts-ref-opt 3e-pcy3-53-ts-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4817
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H43O4PPd
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: -1631.93002881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9586 0.2046 -3.1184 3.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4812 -194.7702 -200.4488 -4.3502 2.1644 -1.7603

JOB |

Energies

Energy Value Units
SCF Done: -1631.93002881 Eh
Zero-point correction 0.617285 Eh
Thermal correction to Energy 0.649824 Eh
Thermal correction to Enthalpy 0.650769 Eh
Thermal correction to Gibbs Free Energy 0.553322 Eh
Sum of electronic and zero-point Energies -1631.312743 Eh
Sum of electronic and thermal Energies -1631.280204 Eh
Sum of electronic and thermal Enthalpies -1631.279260 Eh
Sum of electronic and thermal Free Energies -1631.376706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9586 0.2046 -3.1184 3.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4813 -194.7703 -200.4488 -4.3503 2.1644 -1.7602

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