GENERAL INFO

Title: 000025275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -571.946600840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2378 4.2002 1.5488 6.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7524 -90.3171 -77.3939 -4.2853 -1.9499 0.0685

JOB |

Energies

Energy Value Units
SCF Done: -571.946568720 Eh
Zero-point correction 0.183766 Eh
Thermal correction to Energy 0.196990 Eh
Thermal correction to Enthalpy 0.197934 Eh
Thermal correction to Gibbs Free Energy 0.142551 Eh
Sum of electronic and zero-point Energies -571.762802 Eh
Sum of electronic and thermal Energies -571.749579 Eh
Sum of electronic and thermal Enthalpies -571.748635 Eh
Sum of electronic and thermal Free Energies -571.804018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3925 -4.2737 0.3583 6.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0031 -88.4609 -79.4605 4.6876 -1.2222 5.4414

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