GENERAL INFO

Title: /3e-pcy3/3e-pcy3-52-cs-ref/3e-pcy3-52-cs-ref-opt 3e-pcy3-52-cs-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4819
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: -1631.91521641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1274 -0.2193 3.5678 4.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4031 -199.4549 -203.7140 -2.7676 7.6195 7.4564

JOB |

Energies

Energy Value Units
SCF Done: -1631.91521641 Eh
Zero-point correction 0.617782 Eh
Thermal correction to Energy 0.650239 Eh
Thermal correction to Enthalpy 0.651183 Eh
Thermal correction to Gibbs Free Energy 0.554109 Eh
Sum of electronic and zero-point Energies -1631.297434 Eh
Sum of electronic and thermal Energies -1631.264978 Eh
Sum of electronic and thermal Enthalpies -1631.264034 Eh
Sum of electronic and thermal Free Energies -1631.361108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1274 -0.2193 3.5678 4.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4031 -199.4549 -203.7139 -2.7676 7.6195 7.4564

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