GENERAL INFO

Title: 000140071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -337.521750765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0080 0.0006 0.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2165 -42.7818 -42.7817 -0.0181 0.0035 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -337.521752063 Eh
Zero-point correction 0.035151 Eh
Thermal correction to Energy 0.042485 Eh
Thermal correction to Enthalpy 0.043429 Eh
Thermal correction to Gibbs Free Energy 0.007993 Eh
Sum of electronic and zero-point Energies -337.486601 Eh
Sum of electronic and thermal Energies -337.479267 Eh
Sum of electronic and thermal Enthalpies -337.478323 Eh
Sum of electronic and thermal Free Energies -337.513760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0080 -0.0009 0.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7832 -42.9875 -73.0094 0.0174 -0.2114 2.4941

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