GENERAL INFO

Title: /3p-sphos/3p-sphos-03-c1/3p-sphos-03-c1-opt 3p-sphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4095
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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: -2341.37592710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1749 0.1057 -3.9895 8.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9219 -276.3883 -281.0879 -2.0135 12.2928 -3.9023

JOB |

Energies

Energy Value Units
SCF Done: -2341.37592710 Eh
Zero-point correction 0.741975 Eh
Thermal correction to Energy 0.787447 Eh
Thermal correction to Enthalpy 0.788391 Eh
Thermal correction to Gibbs Free Energy 0.667172 Eh
Sum of electronic and zero-point Energies -2340.633952 Eh
Sum of electronic and thermal Energies -2340.588480 Eh
Sum of electronic and thermal Enthalpies -2340.587536 Eh
Sum of electronic and thermal Free Energies -2340.708755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1748 0.1057 -3.9894 8.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9217 -276.3886 -281.0881 -2.0135 12.2928 -3.9025

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