GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-28-int7t-boh3/unlig-pdoh2-28-int7t-boh3-opt unlig-pdoh2-28-int7t-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2629
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H22B2O7Pd
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: -1477.37477534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6662 1.6391 -3.4720 3.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0112 -177.2628 -183.8214 2.5476 -3.3277 -2.2826

JOB |

Energies

Energy Value Units
SCF Done: -1477.37477534 Eh
Zero-point correction 0.390314 Eh
Thermal correction to Energy 0.420623 Eh
Thermal correction to Enthalpy 0.421567 Eh
Thermal correction to Gibbs Free Energy 0.326399 Eh
Sum of electronic and zero-point Energies -1476.984461 Eh
Sum of electronic and thermal Energies -1476.954152 Eh
Sum of electronic and thermal Enthalpies -1476.953208 Eh
Sum of electronic and thermal Free Energies -1477.048377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6662 1.6391 -3.4720 3.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0109 -177.2627 -183.8215 2.5474 -3.3276 -2.2827

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