GENERAL INFO

Title: TSA4BH
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5206
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: -2767.80451189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1992 2.9627 1.3945 3.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1492 -240.5624 -258.0971 23.7113 -13.5203 14.7293

JOB |

Energies

Energy Value Units
SCF Done: -2767.80451189 Eh
Zero-point correction 0.513787 Eh
Thermal correction to Energy 0.573970 Eh
Thermal correction to Enthalpy 0.575215 Eh
Thermal correction to Gibbs Free Energy 0.406615 Eh
Sum of electronic and zero-point Energies -2767.290725 Eh
Sum of electronic and thermal Energies -2767.230542 Eh
Sum of electronic and thermal Enthalpies -2767.229296 Eh
Sum of electronic and thermal Free Energies -2767.397897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1992 2.9628 1.3945 3.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1491 -240.5625 -258.0969 23.7112 -13.5204 14.7293

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