GENERAL INFO

Title: aniline
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C6H7N
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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 SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -287.606134639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2464 -1.7414 -1.3562 2.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5879 -37.6437 -45.9238 -0.7230 -1.6190 1.6918

JOB |

Energies

Energy Value Units
SCF Done: -287.606134639 Eh
Zero-point correction 0.114150 Eh
Thermal correction to Energy 0.120010 Eh
Thermal correction to Enthalpy 0.120954 Eh
Thermal correction to Gibbs Free Energy 0.084979 Eh
Sum of electronic and zero-point Energies -287.491985 Eh
Sum of electronic and thermal Energies -287.486125 Eh
Sum of electronic and thermal Enthalpies -287.485180 Eh
Sum of electronic and thermal Free Energies -287.521156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2464 -1.7414 -1.3562 2.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5879 -37.6437 -45.9238 -0.7230 -1.6190 1.6918

Report data Creative Commons License
This HTML file Creative Commons License