GENERAL INFO

Title: 000036224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23916
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: -419.750064514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1343 -1.1971 -0.0210 1.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3135 -64.8150 -62.0219 -1.0107 2.0405 -0.1552

JOB |

Energies

Energy Value Units
SCF Done: -419.750061935 Eh
Zero-point correction 0.162362 Eh
Thermal correction to Energy 0.171997 Eh
Thermal correction to Enthalpy 0.172941 Eh
Thermal correction to Gibbs Free Energy 0.126972 Eh
Sum of electronic and zero-point Energies -419.587700 Eh
Sum of electronic and thermal Energies -419.578065 Eh
Sum of electronic and thermal Enthalpies -419.577121 Eh
Sum of electronic and thermal Free Energies -419.623090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1981 -1.1863 -0.0703 1.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2003 -64.9861 -62.1196 -0.1312 1.7273 -0.1822

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