GENERAL INFO

Title: SM10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88094
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C6H7N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -287.608782873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 -1.5849 1.3075 2.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6964 -33.3756 -45.4902 -0.1166 -0.2440 -3.6636

JOB |

Energies

Energy Value Units
SCF Done: -287.608782873 Eh
Zero-point correction 0.117569 Eh
Thermal correction to Energy 0.123294 Eh
Thermal correction to Enthalpy 0.124238 Eh
Thermal correction to Gibbs Free Energy 0.088467 Eh
Sum of electronic and zero-point Energies -287.491214 Eh
Sum of electronic and thermal Energies -287.485489 Eh
Sum of electronic and thermal Enthalpies -287.484545 Eh
Sum of electronic and thermal Free Energies -287.520316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 -1.5849 1.3075 2.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6964 -33.3757 -45.4902 -0.1166 -0.2440 -3.6636

Report data Creative Commons License
This HTML file Creative Commons License