GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-16-t2-h2o 9e-pcbu3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/442
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: -1726.53561455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6373 -0.6785 1.6367 2.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0121 -200.4185 -197.7428 4.8972 -0.4421 4.5993

JOB |

Energies

Energy Value Units
SCF Done: -1726.53561455 Eh
Zero-point correction 0.518420 Eh
Thermal correction to Energy 0.553082 Eh
Thermal correction to Enthalpy 0.554026 Eh
Thermal correction to Gibbs Free Energy 0.450011 Eh
Sum of electronic and zero-point Energies -1726.017195 Eh
Sum of electronic and thermal Energies -1725.982533 Eh
Sum of electronic and thermal Enthalpies -1725.981588 Eh
Sum of electronic and thermal Free Energies -1726.085603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6373 -0.6785 1.6367 2.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0123 -200.4185 -197.7428 4.8972 -0.4422 4.5992

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