GENERAL INFO

Title: 000143276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75731
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: -420.955660252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2092 -0.9830 0.4708 3.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4916 -54.0724 -62.8950 -3.6800 -3.0931 -2.1106

JOB |

Energies

Energy Value Units
SCF Done: -420.955663535 Eh
Zero-point correction 0.186771 Eh
Thermal correction to Energy 0.196825 Eh
Thermal correction to Enthalpy 0.197769 Eh
Thermal correction to Gibbs Free Energy 0.149927 Eh
Sum of electronic and zero-point Energies -420.768893 Eh
Sum of electronic and thermal Energies -420.758839 Eh
Sum of electronic and thermal Enthalpies -420.757894 Eh
Sum of electronic and thermal Free Energies -420.805737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2082 -1.0057 0.4272 3.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6558 -53.8254 -63.2926 -3.1939 -3.5297 -1.3568

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