GENERAL INFO

Title: /2i-ptbu2cy/2i-ptbu2cy-08-c3-boh3 2i-ptbu2cy-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1705
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H42BO5PPd
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: -1807.50509849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3401 3.9678 0.8080 4.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6320 -213.1176 -211.1546 3.0101 7.9504 5.7673

JOB |

Energies

Energy Value Units
SCF Done: -1807.50509849 Eh
Zero-point correction 0.618252 Eh
Thermal correction to Energy 0.656286 Eh
Thermal correction to Enthalpy 0.657230 Eh
Thermal correction to Gibbs Free Energy 0.551593 Eh
Sum of electronic and zero-point Energies -1806.886846 Eh
Sum of electronic and thermal Energies -1806.848812 Eh
Sum of electronic and thermal Enthalpies -1806.847868 Eh
Sum of electronic and thermal Free Energies -1806.953505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3401 3.9678 0.8080 4.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6316 -213.1175 -211.1545 3.0102 7.9503 5.7672

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