GENERAL INFO

Title: /9g-pet3/9g-pet3-43-t3-lig 9g-pet3-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/309
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H40O2P2Pd
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: -1821.04903613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9984 2.9197 -3.1876 4.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7454 -192.1755 -197.0996 3.5597 -4.2285 3.1005

JOB |

Energies

Energy Value Units
SCF Done: -1821.04903613 Eh
Zero-point correction 0.559954 Eh
Thermal correction to Energy 0.597614 Eh
Thermal correction to Enthalpy 0.598558 Eh
Thermal correction to Gibbs Free Energy 0.487962 Eh
Sum of electronic and zero-point Energies -1820.489082 Eh
Sum of electronic and thermal Energies -1820.451422 Eh
Sum of electronic and thermal Enthalpies -1820.450478 Eh
Sum of electronic and thermal Free Energies -1820.561074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9984 2.9197 -3.1875 4.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7454 -192.1754 -197.0996 3.5597 -4.2284 3.1005

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