GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315392
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C8H7N
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.851253208 Eh
Zero-point correction 0.129682 Eh
Thermal correction to Energy 0.135975 Eh
Thermal correction to Enthalpy 0.136920 Eh
Thermal correction to Gibbs Free Energy 0.099374 Eh
Sum of electronic and zero-point Energies -363.721571 Eh
Sum of electronic and thermal Energies -363.715278 Eh
Sum of electronic and thermal Enthalpies -363.714334 Eh
Sum of electronic and thermal Free Energies -363.751879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1569 2.5951 0.0000 2.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9528 -41.6795 -59.0806 -2.4713 0.0000 0.0000

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