GENERAL INFO

Title: /base-reactants/base-reactants-pdoac2 base-reactants-pdoac2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/180
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C4H6O4Pd
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: -584.088870144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7081 -70.7813 -64.4297 -6.5156 -1.0936 -1.9521

JOB |

Energies

Energy Value Units
SCF Done: -584.088870144 Eh
Zero-point correction 0.100076 Eh
Thermal correction to Energy 0.110930 Eh
Thermal correction to Enthalpy 0.111874 Eh
Thermal correction to Gibbs Free Energy 0.061122 Eh
Sum of electronic and zero-point Energies -583.988794 Eh
Sum of electronic and thermal Energies -583.977941 Eh
Sum of electronic and thermal Enthalpies -583.976996 Eh
Sum of electronic and thermal Free Energies -584.027748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7081 -70.7813 -64.4297 -6.5156 -1.0936 -1.9521

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