GENERAL INFO

Title: 000152913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94563
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: -420.977934732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0347 -0.5652 0.0539 1.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3144 -56.8211 -58.8255 -1.6353 2.7682 0.4790

JOB |

Energies

Energy Value Units
SCF Done: -420.977956431 Eh
Zero-point correction 0.186730 Eh
Thermal correction to Energy 0.196289 Eh
Thermal correction to Enthalpy 0.197233 Eh
Thermal correction to Gibbs Free Energy 0.152078 Eh
Sum of electronic and zero-point Energies -420.791227 Eh
Sum of electronic and thermal Energies -420.781667 Eh
Sum of electronic and thermal Enthalpies -420.780723 Eh
Sum of electronic and thermal Free Energies -420.825878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0315 0.5257 -0.2299 1.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2082 -56.7519 -58.8768 0.6316 -3.1426 -0.2144

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