GENERAL INFO

Title: 000240301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -365.672514037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4380 0.0514 -0.8639 4.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9798 -52.6136 -52.3828 0.5415 -2.3208 0.0369

JOB |

Energies

Energy Value Units
SCF Done: -365.672503647 Eh
Zero-point correction 0.172295 Eh
Thermal correction to Energy 0.179784 Eh
Thermal correction to Enthalpy 0.180728 Eh
Thermal correction to Gibbs Free Energy 0.140294 Eh
Sum of electronic and zero-point Energies -365.500209 Eh
Sum of electronic and thermal Energies -365.492719 Eh
Sum of electronic and thermal Enthalpies -365.491775 Eh
Sum of electronic and thermal Free Energies -365.532210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4438 0.1011 -0.8289 4.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0174 -52.6281 -52.3483 0.7666 -2.2767 0.0574

Report data Creative Commons License
This HTML file Creative Commons License