GENERAL INFO

Title: 000225557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2
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: -570.740136228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0601 -2.0631 -0.2457 8.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5268 -82.0081 -85.2502 -0.8900 -0.3915 0.1570

JOB |

Energies

Energy Value Units
SCF Done: -570.740154686 Eh
Zero-point correction 0.161444 Eh
Thermal correction to Energy 0.173836 Eh
Thermal correction to Enthalpy 0.174780 Eh
Thermal correction to Gibbs Free Energy 0.121163 Eh
Sum of electronic and zero-point Energies -570.578710 Eh
Sum of electronic and thermal Energies -570.566319 Eh
Sum of electronic and thermal Enthalpies -570.565375 Eh
Sum of electronic and thermal Free Energies -570.618992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0524 -2.1071 -0.0057 8.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8382 -82.0469 -85.2501 1.2243 0.0505 0.0406

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