GENERAL INFO

Title: 000180511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -341.212998385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8213 2.0864 1.4208 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3347 -52.9590 -49.7057 -3.8754 -1.3959 -4.5265

JOB |

Energies

Energy Value Units
SCF Done: -341.212994167 Eh
Zero-point correction 0.103509 Eh
Thermal correction to Energy 0.111321 Eh
Thermal correction to Enthalpy 0.112265 Eh
Thermal correction to Gibbs Free Energy 0.070907 Eh
Sum of electronic and zero-point Energies -341.109486 Eh
Sum of electronic and thermal Energies -341.101673 Eh
Sum of electronic and thermal Enthalpies -341.100729 Eh
Sum of electronic and thermal Free Energies -341.142087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2705 -1.3555 -0.0009 5.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7550 -57.6054 -46.5149 3.1506 -0.0006 -0.0003

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