GENERAL INFO

Title: 000130802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -532.779648515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5067 3.5322 -0.0001 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0513 -61.8232 -80.8186 8.2064 0.0003 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -532.779646835 Eh
Zero-point correction 0.162361 Eh
Thermal correction to Energy 0.171151 Eh
Thermal correction to Enthalpy 0.172095 Eh
Thermal correction to Gibbs Free Energy 0.128474 Eh
Sum of electronic and zero-point Energies -532.617285 Eh
Sum of electronic and thermal Energies -532.608496 Eh
Sum of electronic and thermal Enthalpies -532.607552 Eh
Sum of electronic and thermal Free Energies -532.651173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4804 -3.5508 0.0001 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9622 -62.0623 -80.8186 -8.3760 -0.0002 -0.0004

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