GENERAL INFO

Title: 000142567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -420.925038648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6051 0.1786 -3.5516 4.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9419 -74.6263 -59.9167 0.1864 -8.1430 -0.4674

JOB |

Energies

Energy Value Units
SCF Done: -420.925026468 Eh
Zero-point correction 0.182499 Eh
Thermal correction to Energy 0.194462 Eh
Thermal correction to Enthalpy 0.195406 Eh
Thermal correction to Gibbs Free Energy 0.142208 Eh
Sum of electronic and zero-point Energies -420.742528 Eh
Sum of electronic and thermal Energies -420.730564 Eh
Sum of electronic and thermal Enthalpies -420.729620 Eh
Sum of electronic and thermal Free Energies -420.782819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5661 -0.0066 3.5843 4.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1588 -74.6422 -60.2501 -0.0061 9.2462 -0.0156

Report data Creative Commons License
This HTML file Creative Commons License