GENERAL INFO

Title: /3b-potol3/3b-potol3-18-t3-boh3/3b-potol3-18-t3-boh3-opt 3b-potol3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5051
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H34BO5PPd
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: -2068.95179120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2529 -3.9717 -0.3817 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0870 -242.9790 -229.4057 5.6998 0.4869 -3.4997

JOB |

Energies

Energy Value Units
SCF Done: -2068.95179120 Eh
Zero-point correction 0.569086 Eh
Thermal correction to Energy 0.610200 Eh
Thermal correction to Enthalpy 0.611145 Eh
Thermal correction to Gibbs Free Energy 0.493105 Eh
Sum of electronic and zero-point Energies -2068.382706 Eh
Sum of electronic and thermal Energies -2068.341591 Eh
Sum of electronic and thermal Enthalpies -2068.340647 Eh
Sum of electronic and thermal Free Energies -2068.458686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2529 -3.9717 -0.3817 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0872 -242.9789 -229.4057 5.6998 0.4869 -3.4998

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