GENERAL INFO

Title: 000017091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11969
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: -479.876631517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1188 -2.9439 0.0005 3.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7013 -69.9317 -74.7697 -0.1711 0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -479.876616761 Eh
Zero-point correction 0.187817 Eh
Thermal correction to Energy 0.197927 Eh
Thermal correction to Enthalpy 0.198871 Eh
Thermal correction to Gibbs Free Energy 0.152721 Eh
Sum of electronic and zero-point Energies -479.688799 Eh
Sum of electronic and thermal Energies -479.678690 Eh
Sum of electronic and thermal Enthalpies -479.677746 Eh
Sum of electronic and thermal Free Energies -479.723896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2023 2.9108 0.0005 3.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9265 -70.2998 -74.7694 0.5251 -0.0001 0.0006

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