GENERAL INFO

Title: 000083625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -364.848731865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3881 1.3185 -0.0861 1.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6952 -30.9975 -54.7767 -0.5526 0.3729 1.1545

JOB |

Energies

Energy Value Units
SCF Done: -364.848729114 Eh
Zero-point correction 0.160689 Eh
Thermal correction to Energy 0.168960 Eh
Thermal correction to Enthalpy 0.169905 Eh
Thermal correction to Gibbs Free Energy 0.127765 Eh
Sum of electronic and zero-point Energies -364.688041 Eh
Sum of electronic and thermal Energies -364.679769 Eh
Sum of electronic and thermal Enthalpies -364.678824 Eh
Sum of electronic and thermal Free Energies -364.720964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6241 1.0173 -0.0686 1.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6236 -31.1235 -54.8197 -0.4805 0.2412 0.6722

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