GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-14-ts-t1-t2 3l-tbumephos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO4PPd
Calculation type: Geometry optimization TS
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: -1997.39458749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6183 0.6651 -0.9909 3.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6528 -234.7677 -256.6690 0.6130 8.6560 -6.2724

JOB |

Energies

Energy Value Units
SCF Done: -1997.39458749 Eh
Zero-point correction 0.628560 Eh
Thermal correction to Energy 0.669665 Eh
Thermal correction to Enthalpy 0.670609 Eh
Thermal correction to Gibbs Free Energy 0.557947 Eh
Sum of electronic and zero-point Energies -1996.766028 Eh
Sum of electronic and thermal Energies -1996.724923 Eh
Sum of electronic and thermal Enthalpies -1996.723978 Eh
Sum of electronic and thermal Free Energies -1996.836640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6183 0.6650 -0.9909 3.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6528 -234.7677 -256.6690 0.6130 8.6559 -6.2724

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