GENERAL INFO

Title: 000022123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13873
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: -575.613390650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3562 -1.7884 -2.9575 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5362 -81.6579 -84.1738 -5.2837 2.9367 3.9610

JOB |

Energies

Energy Value Units
SCF Done: -575.613340082 Eh
Zero-point correction 0.255291 Eh
Thermal correction to Energy 0.268585 Eh
Thermal correction to Enthalpy 0.269529 Eh
Thermal correction to Gibbs Free Energy 0.213237 Eh
Sum of electronic and zero-point Energies -575.358049 Eh
Sum of electronic and thermal Energies -575.344755 Eh
Sum of electronic and thermal Enthalpies -575.343811 Eh
Sum of electronic and thermal Free Energies -575.400103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4883 -0.5981 3.3485 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2199 -84.6423 -80.9844 6.0237 1.5468 -3.5692

Report data Creative Commons License
This HTML file Creative Commons License