GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-47-oacu-ref 2j-ptbu3-47-oacu-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2555
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H66O8P2Pd2
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: -2795.60768274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 0.0046 1.9111 1.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.6114 -308.5249 -314.2935 2.5490 0.0756 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2795.60768274 Eh
Zero-point correction 0.922114 Eh
Thermal correction to Energy 0.985130 Eh
Thermal correction to Enthalpy 0.986074 Eh
Thermal correction to Gibbs Free Energy 0.826607 Eh
Sum of electronic and zero-point Energies -2794.685569 Eh
Sum of electronic and thermal Energies -2794.622553 Eh
Sum of electronic and thermal Enthalpies -2794.621609 Eh
Sum of electronic and thermal Free Energies -2794.781076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 0.0046 1.9111 1.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.6115 -308.5250 -314.2935 2.5491 0.0756 0.0013

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