GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-31-int8t/unlig-pdoh2-31-int8t-opt unlig-pdoh2-31-int8t-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2623
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: -1225.35058682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1079 -4.2665 -0.9425 4.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8385 -153.2263 -156.0394 -3.7482 -1.6574 0.3765

JOB |

Energies

Energy Value Units
SCF Done: -1225.35058682 Eh
Zero-point correction 0.340710 Eh
Thermal correction to Energy 0.365852 Eh
Thermal correction to Enthalpy 0.366796 Eh
Thermal correction to Gibbs Free Energy 0.283121 Eh
Sum of electronic and zero-point Energies -1225.009877 Eh
Sum of electronic and thermal Energies -1224.984735 Eh
Sum of electronic and thermal Enthalpies -1224.983791 Eh
Sum of electronic and thermal Free Energies -1225.067466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1079 -4.2665 -0.9425 4.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8384 -153.2264 -156.0395 -3.7482 -1.6573 0.3764

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