GENERAL INFO

Title: TSA4A5Prim
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5242
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C29H29ClN2O3PRhS
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: -2767.80291627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3775 4.3671 5.9774 8.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7072 -254.5585 -258.3761 2.0122 -3.4995 -1.9534

JOB |

Energies

Energy Value Units
SCF Done: -2767.80291627 Eh
Zero-point correction 0.519306 Eh
Thermal correction to Energy 0.578692 Eh
Thermal correction to Enthalpy 0.579937 Eh
Thermal correction to Gibbs Free Energy 0.414021 Eh
Sum of electronic and zero-point Energies -2767.283610 Eh
Sum of electronic and thermal Energies -2767.224225 Eh
Sum of electronic and thermal Enthalpies -2767.222980 Eh
Sum of electronic and thermal Free Energies -2767.388895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3774 4.3671 5.9774 8.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7074 -254.5585 -258.3761 2.0122 -3.4994 -1.9534

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