GENERAL INFO

Title: 000093183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59455
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: -493.487425590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9310 4.7622 0.0002 6.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5212 -65.5982 -71.7676 12.5875 0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -493.487369860 Eh
Zero-point correction 0.131351 Eh
Thermal correction to Energy 0.140029 Eh
Thermal correction to Enthalpy 0.140973 Eh
Thermal correction to Gibbs Free Energy 0.097387 Eh
Sum of electronic and zero-point Energies -493.356019 Eh
Sum of electronic and thermal Energies -493.347341 Eh
Sum of electronic and thermal Enthalpies -493.346397 Eh
Sum of electronic and thermal Free Energies -493.389983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7045 4.9863 0.0002 6.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7553 -66.9996 -71.7665 12.8978 0.0005 -0.0006

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