GENERAL INFO

Title: 000077840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53551
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: -341.238575554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7387 0.2346 0.0018 0.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6688 -44.9199 -49.6835 7.7130 0.0091 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -341.238554992 Eh
Zero-point correction 0.107024 Eh
Thermal correction to Energy 0.113621 Eh
Thermal correction to Enthalpy 0.114565 Eh
Thermal correction to Gibbs Free Energy 0.076153 Eh
Sum of electronic and zero-point Energies -341.131531 Eh
Sum of electronic and thermal Energies -341.124934 Eh
Sum of electronic and thermal Enthalpies -341.123990 Eh
Sum of electronic and thermal Free Energies -341.162402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7324 0.2536 0.0007 0.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3380 -45.3219 -49.6834 7.6626 -0.0062 0.0190

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