GENERAL INFO

Title: 000137358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71067
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: -419.595872146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0052 -54.7832 -60.8390 1.3539 7.8910 -1.0695

JOB |

Energies

Energy Value Units
SCF Done: -419.595814072 Eh
Zero-point correction 0.162682 Eh
Thermal correction to Energy 0.170705 Eh
Thermal correction to Enthalpy 0.171649 Eh
Thermal correction to Gibbs Free Energy 0.130879 Eh
Sum of electronic and zero-point Energies -419.433132 Eh
Sum of electronic and thermal Energies -419.425109 Eh
Sum of electronic and thermal Enthalpies -419.424165 Eh
Sum of electronic and thermal Free Energies -419.464935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6772 -54.6001 -61.3520 0.0656 -7.8107 0.0556

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