GENERAL INFO

Title: 000042828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -532.763344445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0351 -2.7045 0.0021 7.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4124 -57.7910 -80.9251 -0.0217 0.0033 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -532.763411914 Eh
Zero-point correction 0.160163 Eh
Thermal correction to Energy 0.170463 Eh
Thermal correction to Enthalpy 0.171408 Eh
Thermal correction to Gibbs Free Energy 0.124577 Eh
Sum of electronic and zero-point Energies -532.603249 Eh
Sum of electronic and thermal Energies -532.592948 Eh
Sum of electronic and thermal Enthalpies -532.592004 Eh
Sum of electronic and thermal Free Energies -532.638835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3457 -1.6874 0.0021 7.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3013 -58.3130 -80.9276 -2.8626 0.0033 -0.0030

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