GENERAL INFO

Title: Arene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215839
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C11H9N
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -479.045285911 Eh
Zero-point correction 0.170086 Eh
Thermal correction to Energy 0.185888 Eh
Thermal correction to Enthalpy 0.187164 Eh
Thermal correction to Gibbs Free Energy 0.117329 Eh
Sum of electronic and zero-point Energies -478.875200 Eh
Sum of electronic and thermal Energies -478.859398 Eh
Sum of electronic and thermal Enthalpies -478.858122 Eh
Sum of electronic and thermal Free Energies -478.927957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8954 1.4621 0.0910 1.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5620 -64.4265 -74.2093 -1.1696 -0.0801 -0.1844

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