GENERAL INFO

Title: TSB63a
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5174
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: -2767.88820573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3266 3.7449 1.3777 7.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8834 -255.9862 -260.8483 19.4978 17.8406 -14.2300

JOB |

Energies

Energy Value Units
SCF Done: -2767.88820573 Eh
Zero-point correction 0.516934 Eh
Thermal correction to Energy 0.576512 Eh
Thermal correction to Enthalpy 0.577757 Eh
Thermal correction to Gibbs Free Energy 0.409351 Eh
Sum of electronic and zero-point Energies -2767.371272 Eh
Sum of electronic and thermal Energies -2767.311693 Eh
Sum of electronic and thermal Enthalpies -2767.310448 Eh
Sum of electronic and thermal Free Energies -2767.478855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3266 3.7450 1.3778 7.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8830 -255.9860 -260.8482 19.4977 17.8407 -14.2300

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