GENERAL INFO

Title: 000137244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -479.872208004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8775 2.4104 0.2305 2.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3317 -69.7027 -74.9648 0.4526 -1.4752 0.8798

JOB |

Energies

Energy Value Units
SCF Done: -479.872216491 Eh
Zero-point correction 0.188319 Eh
Thermal correction to Energy 0.198253 Eh
Thermal correction to Enthalpy 0.199197 Eh
Thermal correction to Gibbs Free Energy 0.152363 Eh
Sum of electronic and zero-point Energies -479.683898 Eh
Sum of electronic and thermal Energies -479.673963 Eh
Sum of electronic and thermal Enthalpies -479.673019 Eh
Sum of electronic and thermal Free Energies -479.719854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8920 -2.4154 -0.0556 2.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5896 -69.8031 -75.0304 -0.7535 1.7188 0.5065

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