GENERAL INFO

Title: 000298450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2
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: -571.991384407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8262 0.0283 0.0095 1.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9614 -73.3568 -83.2252 14.9710 -0.0987 -0.6034

JOB |

Energies

Energy Value Units
SCF Done: -571.991387425 Eh
Zero-point correction 0.187446 Eh
Thermal correction to Energy 0.198871 Eh
Thermal correction to Enthalpy 0.199815 Eh
Thermal correction to Gibbs Free Energy 0.148976 Eh
Sum of electronic and zero-point Energies -571.803942 Eh
Sum of electronic and thermal Energies -571.792517 Eh
Sum of electronic and thermal Enthalpies -571.791573 Eh
Sum of electronic and thermal Free Energies -571.842411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8263 -0.0216 0.0013 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6630 -72.5444 -83.2471 -13.9457 0.1442 0.2516

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