GENERAL INFO

Title: TS_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332067
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C4H7O4
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UAKS
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -457.706584129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3283 -0.4585 0.9291 2.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9928 -51.5729 -58.5088 -1.8639 -2.0587 -7.8568

JOB |

Energies

Energy Value Units
SCF Done: -457.706584129 Eh
Zero-point correction 0.106407 Eh
Thermal correction to Energy 0.116521 Eh
Thermal correction to Enthalpy 0.117466 Eh
Thermal correction to Gibbs Free Energy 0.067185 Eh
Sum of electronic and zero-point Energies -457.600177 Eh
Sum of electronic and thermal Energies -457.590063 Eh
Sum of electronic and thermal Enthalpies -457.589118 Eh
Sum of electronic and thermal Free Energies -457.639399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3283 -0.4585 0.9291 2.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9928 -51.5729 -58.5088 -1.8639 -2.0587 -7.8568

Report data Creative Commons License
This HTML file Creative Commons License