GENERAL INFO

Title: /3b-potol3/3b-potol3-06-c2-h2o/3b-potol3-06-c2-h2o-opt 3b-potol3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5075
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: -2068.98346537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6548 -4.3028 -0.0220 5.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0489 -242.7115 -238.3512 0.5018 2.6184 3.4083

JOB |

Energies

Energy Value Units
SCF Done: -2068.98346537 Eh
Zero-point correction 0.570189 Eh
Thermal correction to Energy 0.610895 Eh
Thermal correction to Enthalpy 0.611839 Eh
Thermal correction to Gibbs Free Energy 0.495834 Eh
Sum of electronic and zero-point Energies -2068.413276 Eh
Sum of electronic and thermal Energies -2068.372570 Eh
Sum of electronic and thermal Enthalpies -2068.371626 Eh
Sum of electronic and thermal Free Energies -2068.487631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6548 -4.3028 -0.0220 5.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0491 -242.7116 -238.3513 0.5018 2.6183 3.4083

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