GENERAL INFO

Title: 000109014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85614
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: -533.961806919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0711 2.0662 -0.0251 2.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0758 -68.5962 -73.9504 7.7551 -0.1227 -0.0997

JOB |

Energies

Energy Value Units
SCF Done: -533.961808582 Eh
Zero-point correction 0.182593 Eh
Thermal correction to Energy 0.192362 Eh
Thermal correction to Enthalpy 0.193306 Eh
Thermal correction to Gibbs Free Energy 0.147189 Eh
Sum of electronic and zero-point Energies -533.779215 Eh
Sum of electronic and thermal Energies -533.769447 Eh
Sum of electronic and thermal Enthalpies -533.768503 Eh
Sum of electronic and thermal Free Energies -533.814620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0266 -2.0887 0.0273 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6504 -69.0824 -73.9532 -7.7466 0.1007 0.0099

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