GENERAL INFO

Title: 000034185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -419.792835643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2219 -1.4086 -0.6510 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2942 -50.7268 -65.0531 -1.1404 1.1327 1.1942

JOB |

Energies

Energy Value Units
SCF Done: -419.792843925 Eh
Zero-point correction 0.166101 Eh
Thermal correction to Energy 0.174887 Eh
Thermal correction to Enthalpy 0.175831 Eh
Thermal correction to Gibbs Free Energy 0.133087 Eh
Sum of electronic and zero-point Energies -419.626743 Eh
Sum of electronic and thermal Energies -419.617957 Eh
Sum of electronic and thermal Enthalpies -419.617013 Eh
Sum of electronic and thermal Free Energies -419.659757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2433 -1.4064 0.6479 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2541 -50.8250 -65.0641 1.0261 1.0933 -1.1590

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