GENERAL INFO

Title: /3e-pcy3/3e-pcy3-08-c3-boh3/3e-pcy3-08-c3-boh3-opt 3e-pcy3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4881
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: -1962.07729982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7616 2.0121 -3.1901 3.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1255 -237.5267 -244.4531 -0.8820 6.8744 0.2228

JOB |

Energies

Energy Value Units
SCF Done: -1962.07729982 Eh
Zero-point correction 0.692408 Eh
Thermal correction to Energy 0.731720 Eh
Thermal correction to Enthalpy 0.732664 Eh
Thermal correction to Gibbs Free Energy 0.621267 Eh
Sum of electronic and zero-point Energies -1961.384892 Eh
Sum of electronic and thermal Energies -1961.345580 Eh
Sum of electronic and thermal Enthalpies -1961.344636 Eh
Sum of electronic and thermal Free Energies -1961.456033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7616 2.0121 -3.1901 3.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1256 -237.5268 -244.4532 -0.8820 6.8744 0.2228

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