GENERAL INFO

Title: 000138208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70365
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: -341.226076533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -3.1665 0.0003 3.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8662 -39.1202 -49.8060 0.0045 0.0000 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -341.226076536 Eh
Zero-point correction 0.107247 Eh
Thermal correction to Energy 0.113718 Eh
Thermal correction to Enthalpy 0.114662 Eh
Thermal correction to Gibbs Free Energy 0.076659 Eh
Sum of electronic and zero-point Energies -341.118830 Eh
Sum of electronic and thermal Energies -341.112358 Eh
Sum of electronic and thermal Enthalpies -341.111414 Eh
Sum of electronic and thermal Free Energies -341.149418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1665 0.0003 3.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8662 -39.3535 -49.8060 -0.0011 0.0000 -0.0010

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