GENERAL INFO

Title: 000103673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83550
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: -419.755646547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6515 1.1249 0.1486 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3948 -53.5786 -64.9268 -3.1578 -0.9284 0.1570

JOB |

Energies

Energy Value Units
SCF Done: -419.755649008 Eh
Zero-point correction 0.162823 Eh
Thermal correction to Energy 0.171913 Eh
Thermal correction to Enthalpy 0.172858 Eh
Thermal correction to Gibbs Free Energy 0.128795 Eh
Sum of electronic and zero-point Energies -419.592826 Eh
Sum of electronic and thermal Energies -419.583736 Eh
Sum of electronic and thermal Enthalpies -419.582791 Eh
Sum of electronic and thermal Free Energies -419.626854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6613 1.1160 0.0983 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4382 -53.5954 -64.9677 -3.0499 -0.0128 -0.0002

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