GENERAL INFO

Title: 000169564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102772
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: -419.777495069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6042 -2.8440 0.9629 3.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2501 -52.6439 -64.3619 -5.6304 1.7580 -0.1183

JOB |

Energies

Energy Value Units
SCF Done: -419.777493652 Eh
Zero-point correction 0.163895 Eh
Thermal correction to Energy 0.173409 Eh
Thermal correction to Enthalpy 0.174353 Eh
Thermal correction to Gibbs Free Energy 0.129222 Eh
Sum of electronic and zero-point Energies -419.613598 Eh
Sum of electronic and thermal Energies -419.604085 Eh
Sum of electronic and thermal Enthalpies -419.603140 Eh
Sum of electronic and thermal Free Energies -419.648272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5992 2.8591 -0.9203 3.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4316 -52.7890 -64.3844 5.2656 -1.5131 0.1102

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