GENERAL INFO

Title: /3b-potol3/3b-potol3-15-t2/3b-potol3-15-t2-opt 3b-potol3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5057
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H32BO4PPd
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: -1992.64560461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9310 3.4178 1.6465 4.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4764 -228.9165 -232.4312 -1.2745 -0.1628 -5.1957

JOB |

Energies

Energy Value Units
SCF Done: -1992.64560461 Eh
Zero-point correction 0.544770 Eh
Thermal correction to Energy 0.583170 Eh
Thermal correction to Enthalpy 0.584114 Eh
Thermal correction to Gibbs Free Energy 0.472611 Eh
Sum of electronic and zero-point Energies -1992.100835 Eh
Sum of electronic and thermal Energies -1992.062435 Eh
Sum of electronic and thermal Enthalpies -1992.061490 Eh
Sum of electronic and thermal Free Energies -1992.172993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9310 3.4177 1.6465 4.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4763 -228.9164 -232.4312 -1.2745 -0.1628 -5.1957

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