GENERAL INFO

Title: /3g-sphos/3g-sphos-13-t1 3g-sphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2457
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: -2341.38836724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4781 0.1470 -2.5067 3.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0737 -269.4206 -282.6400 2.6694 8.3607 -0.8844

JOB |

Energies

Energy Value Units
SCF Done: -2341.38836724 Eh
Zero-point correction 0.742083 Eh
Thermal correction to Energy 0.787728 Eh
Thermal correction to Enthalpy 0.788672 Eh
Thermal correction to Gibbs Free Energy 0.665376 Eh
Sum of electronic and zero-point Energies -2340.646285 Eh
Sum of electronic and thermal Energies -2340.600639 Eh
Sum of electronic and thermal Enthalpies -2340.599695 Eh
Sum of electronic and thermal Free Energies -2340.722991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4781 0.1470 -2.5067 3.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0736 -269.4206 -282.6400 2.6694 8.3607 -0.8844

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