GENERAL INFO

Title: 000143794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1
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: -516.663523402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7229 -3.0392 -0.0789 4.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2072 -73.6669 -75.1221 9.5124 -0.5833 -0.3829

JOB |

Energies

Energy Value Units
SCF Done: -516.663505037 Eh
Zero-point correction 0.171654 Eh
Thermal correction to Energy 0.181011 Eh
Thermal correction to Enthalpy 0.181955 Eh
Thermal correction to Gibbs Free Energy 0.136928 Eh
Sum of electronic and zero-point Energies -516.491851 Eh
Sum of electronic and thermal Energies -516.482494 Eh
Sum of electronic and thermal Enthalpies -516.481550 Eh
Sum of electronic and thermal Free Energies -516.526577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4956 3.2980 0.0866 4.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2409 -75.1003 -75.1557 -10.1367 0.4003 -0.2118

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