GENERAL INFO

Title: 000086263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.569920890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0381 -0.0468 0.7523 2.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7873 -75.6843 -91.0427 0.8355 -2.4600 -0.8781

JOB |

Energies

Energy Value Units
SCF Done: -575.569920083 Eh
Zero-point correction 0.254556 Eh
Thermal correction to Energy 0.267853 Eh
Thermal correction to Enthalpy 0.268797 Eh
Thermal correction to Gibbs Free Energy 0.215022 Eh
Sum of electronic and zero-point Energies -575.315364 Eh
Sum of electronic and thermal Energies -575.302067 Eh
Sum of electronic and thermal Enthalpies -575.301123 Eh
Sum of electronic and thermal Free Energies -575.354898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0350 0.0455 0.7606 2.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3353 -75.7022 -91.0758 0.7644 2.2980 0.9932

Report data Creative Commons License
This HTML file Creative Commons License