GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-05-c2 3l-tbumephos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/982
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: -1997.44915670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5257 3.7027 1.3916 4.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4041 -239.4633 -243.0166 5.7394 3.6924 -6.0353

JOB |

Energies

Energy Value Units
SCF Done: -1997.44915670 Eh
Zero-point correction 0.631243 Eh
Thermal correction to Energy 0.672255 Eh
Thermal correction to Enthalpy 0.673199 Eh
Thermal correction to Gibbs Free Energy 0.560042 Eh
Sum of electronic and zero-point Energies -1996.817914 Eh
Sum of electronic and thermal Energies -1996.776902 Eh
Sum of electronic and thermal Enthalpies -1996.775957 Eh
Sum of electronic and thermal Free Energies -1996.889115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5257 3.7028 1.3916 4.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4037 -239.4633 -243.0165 5.7394 3.6923 -6.0353

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