GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-11-int4 unlig-pdoh2-11-int4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/156
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H19BO4Pd
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: -1225.33156664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 -3.1512 0.0298 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8360 -162.2088 -164.8044 3.9722 -3.4580 9.8533

JOB |

Energies

Energy Value Units
SCF Done: -1225.33156664 Eh
Zero-point correction 0.341289 Eh
Thermal correction to Energy 0.365241 Eh
Thermal correction to Enthalpy 0.366185 Eh
Thermal correction to Gibbs Free Energy 0.287727 Eh
Sum of electronic and zero-point Energies -1224.990277 Eh
Sum of electronic and thermal Energies -1224.966326 Eh
Sum of electronic and thermal Enthalpies -1224.965382 Eh
Sum of electronic and thermal Free Energies -1225.043840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 -3.1512 0.0298 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8362 -162.2089 -164.8045 3.9721 -3.4581 9.8533

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