GENERAL INFO

Title: 000068487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -494.684955352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.4061 1.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0811 -67.5989 -73.1634 16.2625 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -494.684959384 Eh
Zero-point correction 0.154608 Eh
Thermal correction to Energy 0.163499 Eh
Thermal correction to Enthalpy 0.164443 Eh
Thermal correction to Gibbs Free Energy 0.119853 Eh
Sum of electronic and zero-point Energies -494.530352 Eh
Sum of electronic and thermal Energies -494.521461 Eh
Sum of electronic and thermal Enthalpies -494.520517 Eh
Sum of electronic and thermal Free Energies -494.565106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.4061 1.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4630 -68.2169 -73.1580 16.2790 -0.0002 0.0000

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