GENERAL INFO

Title: /2g-pcy3/2g-pcy3-06-c2-h2o 2g-pcy3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1853
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H46BO5PPd
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: -1962.07083911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9537 -4.5242 -0.6646 5.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3898 -245.0750 -235.6418 -0.6429 2.2317 2.2818

JOB |

Energies

Energy Value Units
SCF Done: -1962.07083911 Eh
Zero-point correction 0.692788 Eh
Thermal correction to Energy 0.732557 Eh
Thermal correction to Enthalpy 0.733501 Eh
Thermal correction to Gibbs Free Energy 0.620114 Eh
Sum of electronic and zero-point Energies -1961.378051 Eh
Sum of electronic and thermal Energies -1961.338282 Eh
Sum of electronic and thermal Enthalpies -1961.337338 Eh
Sum of electronic and thermal Free Energies -1961.450725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9537 -4.5242 -0.6646 5.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3899 -245.0750 -235.6417 -0.6430 2.2318 2.2818

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