GENERAL INFO

Title: 000011107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7455
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: -494.685556407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3838 -56.2487 -72.2908 0.0001 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -494.685556407 Eh
Zero-point correction 0.154735 Eh
Thermal correction to Energy 0.163595 Eh
Thermal correction to Enthalpy 0.164539 Eh
Thermal correction to Gibbs Free Energy 0.119969 Eh
Sum of electronic and zero-point Energies -494.530822 Eh
Sum of electronic and thermal Energies -494.521962 Eh
Sum of electronic and thermal Enthalpies -494.521018 Eh
Sum of electronic and thermal Free Energies -494.565587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3838 -56.2487 -72.2908 0.0000 0.0001 0.0001

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