GENERAL INFO

Title: 000016667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12256
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: -479.874252414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5584 -1.8188 -0.0229 2.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9593 -60.3334 -77.8618 3.7924 0.5917 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -479.874247318 Eh
Zero-point correction 0.188818 Eh
Thermal correction to Energy 0.199032 Eh
Thermal correction to Enthalpy 0.199976 Eh
Thermal correction to Gibbs Free Energy 0.153307 Eh
Sum of electronic and zero-point Energies -479.685430 Eh
Sum of electronic and thermal Energies -479.675216 Eh
Sum of electronic and thermal Enthalpies -479.674271 Eh
Sum of electronic and thermal Free Energies -479.720941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6700 -1.7168 -0.0039 2.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8056 -60.9760 -77.8799 -3.3532 -0.0076 0.0096

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