GENERAL INFO

Title: /3b-potol3/3b-potol3-13-t1/3b-potol3-13-t1-opt 3b-potol3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5061
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: -1992.63107520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2975 -2.1353 0.3898 5.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4775 -235.8740 -226.0691 9.3398 -2.9064 8.6311

JOB |

Energies

Energy Value Units
SCF Done: -1992.63107520 Eh
Zero-point correction 0.543864 Eh
Thermal correction to Energy 0.582329 Eh
Thermal correction to Enthalpy 0.583273 Eh
Thermal correction to Gibbs Free Energy 0.473458 Eh
Sum of electronic and zero-point Energies -1992.087211 Eh
Sum of electronic and thermal Energies -1992.048746 Eh
Sum of electronic and thermal Enthalpies -1992.047802 Eh
Sum of electronic and thermal Free Energies -1992.157617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2975 -2.1354 0.3898 5.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4774 -235.8740 -226.0690 9.3399 -2.9064 8.6310

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