GENERAL INFO

Title: /3g-sphos/3g-sphos-18-t3-boh3 3g-sphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2452
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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: -2417.70554023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2873 4.7743 5.6833 7.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9686 -292.5669 -284.2387 -14.0925 -5.9802 -6.4411

JOB |

Energies

Energy Value Units
SCF Done: -2417.70554023 Eh
Zero-point correction 0.767441 Eh
Thermal correction to Energy 0.815768 Eh
Thermal correction to Enthalpy 0.816712 Eh
Thermal correction to Gibbs Free Energy 0.684828 Eh
Sum of electronic and zero-point Energies -2416.938100 Eh
Sum of electronic and thermal Energies -2416.889772 Eh
Sum of electronic and thermal Enthalpies -2416.888828 Eh
Sum of electronic and thermal Free Energies -2417.020712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2873 4.7742 5.6833 7.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9687 -292.5669 -284.2386 -14.0924 -5.9803 -6.4410

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