GENERAL INFO

Title: ch3nhc-hcoo-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66996
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H8NO3
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -513.993116175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6045 -2.9771 1.1673 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1370 -76.0702 -64.5352 13.2109 -3.0020 6.0722

JOB |

Energies

Energy Value Units
SCF Done: -513.993116175 Eh
Zero-point correction 0.132522 Eh
Thermal correction to Energy 0.143262 Eh
Thermal correction to Enthalpy 0.144206 Eh
Thermal correction to Gibbs Free Energy 0.093302 Eh
Sum of electronic and zero-point Energies -513.860595 Eh
Sum of electronic and thermal Energies -513.849855 Eh
Sum of electronic and thermal Enthalpies -513.848910 Eh
Sum of electronic and thermal Free Energies -513.899814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6045 -2.9771 1.1673 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1370 -76.0702 -64.5352 13.2109 -3.0020 6.0722

Report data Creative Commons License
This HTML file Creative Commons License