GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-15-t2/3u-tbumephos-15-t2-opt 3u-tbumephos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3735
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO4PPd
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: -1997.42308833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9967 3.0798 -2.2093 4.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9800 -237.3150 -249.6100 1.7437 1.6828 0.6751

JOB |

Energies

Energy Value Units
SCF Done: -1997.42308833 Eh
Zero-point correction 0.630374 Eh
Thermal correction to Energy 0.671939 Eh
Thermal correction to Enthalpy 0.672884 Eh
Thermal correction to Gibbs Free Energy 0.557822 Eh
Sum of electronic and zero-point Energies -1996.792715 Eh
Sum of electronic and thermal Energies -1996.751149 Eh
Sum of electronic and thermal Enthalpies -1996.750205 Eh
Sum of electronic and thermal Free Energies -1996.865266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9967 3.0798 -2.2093 4.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9802 -237.3150 -249.6101 1.7437 1.6828 0.6751

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