GENERAL INFO

Title: 000279344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2
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: -497.077016298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9347 0.9665 0.2779 7.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9249 -61.6738 -74.4388 -0.4017 2.6926 -0.6868

JOB |

Energies

Energy Value Units
SCF Done: -497.077007624 Eh
Zero-point correction 0.196176 Eh
Thermal correction to Energy 0.208600 Eh
Thermal correction to Enthalpy 0.209544 Eh
Thermal correction to Gibbs Free Energy 0.157995 Eh
Sum of electronic and zero-point Energies -496.880831 Eh
Sum of electronic and thermal Energies -496.868407 Eh
Sum of electronic and thermal Enthalpies -496.867463 Eh
Sum of electronic and thermal Free Energies -496.919013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9205 1.1083 0.1078 7.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8412 -61.6979 -74.6176 -1.2679 2.7813 -0.2291

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