GENERAL INFO

Title: 000018566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13430
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: -341.209585266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -4.8750 0.0003 4.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3090 -49.1996 -43.3849 0.0037 3.6553 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -341.209583096 Eh
Zero-point correction 0.106037 Eh
Thermal correction to Energy 0.113554 Eh
Thermal correction to Enthalpy 0.114498 Eh
Thermal correction to Gibbs Free Energy 0.073619 Eh
Sum of electronic and zero-point Energies -341.103547 Eh
Sum of electronic and thermal Energies -341.096029 Eh
Sum of electronic and thermal Enthalpies -341.095085 Eh
Sum of electronic and thermal Free Energies -341.135964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 4.8750 0.0003 4.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4275 -50.2815 -43.2664 -0.0008 -3.2607 -0.0008

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