GENERAL INFO

Title: 000003675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1786
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: -420.934750448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0842 1.5115 0.1616 1.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0502 -54.3075 -64.6816 5.6987 2.4881 0.1643

JOB |

Energies

Energy Value Units
SCF Done: -420.934762176 Eh
Zero-point correction 0.187082 Eh
Thermal correction to Energy 0.197249 Eh
Thermal correction to Enthalpy 0.198193 Eh
Thermal correction to Gibbs Free Energy 0.150284 Eh
Sum of electronic and zero-point Energies -420.747681 Eh
Sum of electronic and thermal Energies -420.737513 Eh
Sum of electronic and thermal Enthalpies -420.736569 Eh
Sum of electronic and thermal Free Energies -420.784478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1151 -1.4959 0.0699 1.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2697 -54.6853 -64.6369 5.3970 -2.1850 0.5025

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