GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-08-c3-boh3 9e-pcbu3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/458
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H34BO5PPd
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: -1726.56966653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 3.6101 -0.9687 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1087 -192.0499 -194.9269 -3.8681 -3.8202 2.8431

JOB |

Energies

Energy Value Units
SCF Done: -1726.56966653 Eh
Zero-point correction 0.520234 Eh
Thermal correction to Energy 0.553783 Eh
Thermal correction to Enthalpy 0.554727 Eh
Thermal correction to Gibbs Free Energy 0.454954 Eh
Sum of electronic and zero-point Energies -1726.049433 Eh
Sum of electronic and thermal Energies -1726.015884 Eh
Sum of electronic and thermal Enthalpies -1726.014940 Eh
Sum of electronic and thermal Free Energies -1726.114712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 3.6101 -0.9687 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1086 -192.0499 -194.9269 -3.8681 -3.8202 2.8431

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