GENERAL INFO

Title: 000124205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -612.450576752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6038 2.0277 -0.3334 5.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9508 -82.5939 -85.4339 2.6385 -0.5952 1.8628

JOB |

Energies

Energy Value Units
SCF Done: -612.450585654 Eh
Zero-point correction 0.240713 Eh
Thermal correction to Energy 0.252608 Eh
Thermal correction to Enthalpy 0.253552 Eh
Thermal correction to Gibbs Free Energy 0.201821 Eh
Sum of electronic and zero-point Energies -612.209873 Eh
Sum of electronic and thermal Energies -612.197978 Eh
Sum of electronic and thermal Enthalpies -612.197034 Eh
Sum of electronic and thermal Free Energies -612.248765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6712 1.8698 0.3232 5.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1992 -82.5252 -85.6056 -2.3267 -0.2855 -1.6431

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