GENERAL INFO

Title: 000056032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -574.399137267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7472 -1.5876 -3.8828 4.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7739 -78.4662 -85.3678 -4.3867 -17.9347 1.2852

JOB |

Energies

Energy Value Units
SCF Done: -574.399155107 Eh
Zero-point correction 0.231843 Eh
Thermal correction to Energy 0.244818 Eh
Thermal correction to Enthalpy 0.245762 Eh
Thermal correction to Gibbs Free Energy 0.191266 Eh
Sum of electronic and zero-point Energies -574.167312 Eh
Sum of electronic and thermal Energies -574.154337 Eh
Sum of electronic and thermal Enthalpies -574.153393 Eh
Sum of electronic and thermal Free Energies -574.207889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5111 -0.6098 -4.1860 4.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9895 -79.6183 -86.5268 0.0630 -18.3619 1.4413

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