GENERAL INFO

Title: 000078129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2
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: -533.932792463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9185 1.4115 0.2325 2.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9899 -69.2637 -78.5510 -7.8219 1.7552 0.6891

JOB |

Energies

Energy Value Units
SCF Done: -533.932785527 Eh
Zero-point correction 0.181796 Eh
Thermal correction to Energy 0.192708 Eh
Thermal correction to Enthalpy 0.193653 Eh
Thermal correction to Gibbs Free Energy 0.143835 Eh
Sum of electronic and zero-point Energies -533.750989 Eh
Sum of electronic and thermal Energies -533.740077 Eh
Sum of electronic and thermal Enthalpies -533.739133 Eh
Sum of electronic and thermal Free Energies -533.788950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9264 1.3968 -0.2544 2.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9634 -69.2271 -78.5337 7.6962 1.6828 -0.9355

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