GENERAL INFO

Title: 000026334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -420.977421226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2787 0.4471 -0.1097 0.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7054 -63.6154 -61.2710 -5.6883 -0.7402 1.2123

JOB |

Energies

Energy Value Units
SCF Done: -420.977419963 Eh
Zero-point correction 0.184105 Eh
Thermal correction to Energy 0.194070 Eh
Thermal correction to Enthalpy 0.195014 Eh
Thermal correction to Gibbs Free Energy 0.148627 Eh
Sum of electronic and zero-point Energies -420.793315 Eh
Sum of electronic and thermal Energies -420.783350 Eh
Sum of electronic and thermal Enthalpies -420.782406 Eh
Sum of electronic and thermal Free Energies -420.828793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2785 0.4420 0.1294 0.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7560 -63.5188 -61.3890 5.6865 -0.5061 -1.3334

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