GENERAL INFO

Title: 000145393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1
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: -365.642388864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6849 -0.0002 -0.1373 4.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3637 -52.1224 -52.4987 0.0006 0.5421 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -365.642386975 Eh
Zero-point correction 0.171629 Eh
Thermal correction to Energy 0.179269 Eh
Thermal correction to Enthalpy 0.180213 Eh
Thermal correction to Gibbs Free Energy 0.139828 Eh
Sum of electronic and zero-point Energies -365.470758 Eh
Sum of electronic and thermal Energies -365.463118 Eh
Sum of electronic and thermal Enthalpies -365.462174 Eh
Sum of electronic and thermal Free Energies -365.502559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6832 0.0004 -0.1866 4.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4657 -52.1223 -52.5182 0.0015 -0.8366 0.0003

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