GENERAL INFO

Title: aniline-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486362
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H6N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -286.902653346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6065 1.7370 0.0008 4.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5726 -44.1493 -48.2015 -4.9363 -0.0043 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -286.902653346 Eh
Zero-point correction 0.103105 Eh
Thermal correction to Energy 0.108473 Eh
Thermal correction to Enthalpy 0.109417 Eh
Thermal correction to Gibbs Free Energy 0.074203 Eh
Sum of electronic and zero-point Energies -286.799549 Eh
Sum of electronic and thermal Energies -286.794181 Eh
Sum of electronic and thermal Enthalpies -286.793236 Eh
Sum of electronic and thermal Free Energies -286.828450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6065 1.7370 0.0008 4.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5726 -44.1493 -48.2015 -4.9363 -0.0043 -0.0013

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