GENERAL INFO

Title: 000142865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76046
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: -420.939811481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7316 1.5445 1.1457 4.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5299 -61.4071 -56.3686 -2.6745 3.2716 -0.0466

JOB |

Energies

Energy Value Units
SCF Done: -420.939677587 Eh
Zero-point correction 0.189418 Eh
Thermal correction to Energy 0.197972 Eh
Thermal correction to Enthalpy 0.198917 Eh
Thermal correction to Gibbs Free Energy 0.155527 Eh
Sum of electronic and zero-point Energies -420.750259 Eh
Sum of electronic and thermal Energies -420.741705 Eh
Sum of electronic and thermal Enthalpies -420.740761 Eh
Sum of electronic and thermal Free Energies -420.784151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8275 1.6395 -0.5342 4.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4261 -61.2167 -56.4314 2.2173 3.0172 -1.4053

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