GENERAL INFO

Title: 000074031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -493.485741433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6636 3.1441 0.0002 6.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9913 -60.6049 -71.8535 -7.9337 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -493.485748365 Eh
Zero-point correction 0.131105 Eh
Thermal correction to Energy 0.139751 Eh
Thermal correction to Enthalpy 0.140695 Eh
Thermal correction to Gibbs Free Energy 0.097154 Eh
Sum of electronic and zero-point Energies -493.354643 Eh
Sum of electronic and thermal Energies -493.345997 Eh
Sum of electronic and thermal Enthalpies -493.345053 Eh
Sum of electronic and thermal Free Energies -493.388594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6206 3.2203 0.0002 6.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3895 -60.9300 -71.8535 -8.4361 -0.0006 0.0001

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