GENERAL INFO

Title: /3e-pcy3/3e-pcy3-18-t3-boh3/3e-pcy3-18-t3-boh3-opt 3e-pcy3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4861
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: -1962.04225786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3196 -0.0171 -2.1548 3.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3745 -234.7109 -239.6636 1.7650 0.6472 6.2011

JOB |

Energies

Energy Value Units
SCF Done: -1962.04225786 Eh
Zero-point correction 0.692548 Eh
Thermal correction to Energy 0.731859 Eh
Thermal correction to Enthalpy 0.732803 Eh
Thermal correction to Gibbs Free Energy 0.620884 Eh
Sum of electronic and zero-point Energies -1961.349710 Eh
Sum of electronic and thermal Energies -1961.310399 Eh
Sum of electronic and thermal Enthalpies -1961.309455 Eh
Sum of electronic and thermal Free Energies -1961.421374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3196 -0.0170 -2.1548 3.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3736 -234.7108 -239.6635 1.7649 0.6471 6.2011

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