GENERAL INFO

Title: /3e-pcy3/3e-pcy3-47-oacu-ref/3e-pcy3-47-oacu-ref-opt 3e-pcy3-47-oacu-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4829
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C44H78O8P2Pd2
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: -3259.35335654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 -1.8484 0.4222 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.5418 -384.0613 -378.3741 0.8743 3.0847 0.8134

JOB |

Energies

Energy Value Units
SCF Done: -3259.35335654 Eh
Zero-point correction 1.145846 Eh
Thermal correction to Energy 1.212316 Eh
Thermal correction to Enthalpy 1.213260 Eh
Thermal correction to Gibbs Free Energy 1.039069 Eh
Sum of electronic and zero-point Energies -3258.207510 Eh
Sum of electronic and thermal Energies -3258.141041 Eh
Sum of electronic and thermal Enthalpies -3258.140096 Eh
Sum of electronic and thermal Free Energies -3258.314288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0636 -1.8484 0.4222 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.5417 -384.0611 -378.3741 0.8743 3.0847 0.8135

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