GENERAL INFO

Title: TSA6A7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5203
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C35H44ClN3O3PRhS
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 393.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3060.31759358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6063 -1.0243 1.1230 3.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5186 -292.3079 -312.6885 -16.8526 -14.5921 -5.3801

JOB |

Energies

Energy Value Units
SCF Done: -3060.31759358 Eh
Zero-point correction 0.723173 Eh
Thermal correction to Energy 0.800826 Eh
Thermal correction to Enthalpy 0.802071 Eh
Thermal correction to Gibbs Free Energy 0.595952 Eh
Sum of electronic and zero-point Energies -3059.594421 Eh
Sum of electronic and thermal Energies -3059.516768 Eh
Sum of electronic and thermal Enthalpies -3059.515523 Eh
Sum of electronic and thermal Free Energies -3059.721642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6063 -1.0243 1.1230 3.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5190 -292.3082 -312.6888 -16.8525 -14.5923 -5.3801

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