GENERAL INFO

Title: 000024255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 N 6
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: -556.304075805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6770 -85.6754 -62.6331 -0.0045 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -556.304045155 Eh
Zero-point correction 0.056017 Eh
Thermal correction to Energy 0.065691 Eh
Thermal correction to Enthalpy 0.066635 Eh
Thermal correction to Gibbs Free Energy 0.019990 Eh
Sum of electronic and zero-point Energies -556.248028 Eh
Sum of electronic and thermal Energies -556.238355 Eh
Sum of electronic and thermal Enthalpies -556.237410 Eh
Sum of electronic and thermal Free Energies -556.284055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6817 -85.6728 -62.6321 -0.0005 -0.0005 0.0002

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