GENERAL INFO

Title: 000070800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -535.136379220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 2.0413 -0.4443 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4225 -69.7135 -80.5728 1.2042 -0.8597 2.5168

JOB |

Energies

Energy Value Units
SCF Done: -535.136376808 Eh
Zero-point correction 0.203267 Eh
Thermal correction to Energy 0.214110 Eh
Thermal correction to Enthalpy 0.215055 Eh
Thermal correction to Gibbs Free Energy 0.166372 Eh
Sum of electronic and zero-point Energies -534.933110 Eh
Sum of electronic and thermal Energies -534.922266 Eh
Sum of electronic and thermal Enthalpies -534.921322 Eh
Sum of electronic and thermal Free Energies -534.970005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2882 2.0411 -0.4395 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3964 -69.8510 -80.5622 1.1215 -0.7341 2.5605

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