GENERAL INFO

Title: TSA3A4Prim
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5243
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: -2767.81959780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1718 2.7254 4.7775 6.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9855 -249.0677 -259.5516 -0.1964 -3.6668 -4.9239

JOB |

Energies

Energy Value Units
SCF Done: -2767.81959780 Eh
Zero-point correction 0.518505 Eh
Thermal correction to Energy 0.578403 Eh
Thermal correction to Enthalpy 0.579648 Eh
Thermal correction to Gibbs Free Energy 0.412257 Eh
Sum of electronic and zero-point Energies -2767.301093 Eh
Sum of electronic and thermal Energies -2767.241194 Eh
Sum of electronic and thermal Enthalpies -2767.239949 Eh
Sum of electronic and thermal Free Energies -2767.407341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1719 2.7254 4.7774 6.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9853 -249.0676 -259.5515 -0.1963 -3.6668 -4.9238

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