GENERAL INFO

Title: 000066748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -497.056754805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4265 -2.9735 -0.5034 3.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2292 -64.4433 -73.9977 -8.9924 1.3480 1.4283

JOB |

Energies

Energy Value Units
SCF Done: -497.056751903 Eh
Zero-point correction 0.197257 Eh
Thermal correction to Energy 0.208890 Eh
Thermal correction to Enthalpy 0.209834 Eh
Thermal correction to Gibbs Free Energy 0.158616 Eh
Sum of electronic and zero-point Energies -496.859495 Eh
Sum of electronic and thermal Energies -496.847862 Eh
Sum of electronic and thermal Enthalpies -496.846918 Eh
Sum of electronic and thermal Free Energies -496.898136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3554 3.0095 0.6144 3.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8524 -65.2658 -73.9412 9.7125 -0.6238 1.2496

Report data Creative Commons License
This HTML file Creative Commons License