GENERAL INFO

Title: 000211124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126564
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: -497.090057782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1786 1.8068 -2.3501 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7361 -64.7872 -71.4404 -7.3930 5.2453 3.8359

JOB |

Energies

Energy Value Units
SCF Done: -497.090092961 Eh
Zero-point correction 0.199809 Eh
Thermal correction to Energy 0.210299 Eh
Thermal correction to Enthalpy 0.211243 Eh
Thermal correction to Gibbs Free Energy 0.162454 Eh
Sum of electronic and zero-point Energies -496.890284 Eh
Sum of electronic and thermal Energies -496.879794 Eh
Sum of electronic and thermal Enthalpies -496.878850 Eh
Sum of electronic and thermal Free Energies -496.927639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 0.0759 -2.9573 2.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8232 -63.9696 -73.1099 -3.1652 8.3082 -0.7807

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