GENERAL INFO

Title: 000176802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 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: -727.005131783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5882 1.6882 2.1764 2.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6439 -87.5345 -95.9527 7.6369 -5.6384 6.3246

JOB |

Energies

Energy Value Units
SCF Done: -727.005110973 Eh
Zero-point correction 0.280775 Eh
Thermal correction to Energy 0.298766 Eh
Thermal correction to Enthalpy 0.299710 Eh
Thermal correction to Gibbs Free Energy 0.233429 Eh
Sum of electronic and zero-point Energies -726.724336 Eh
Sum of electronic and thermal Energies -726.706345 Eh
Sum of electronic and thermal Enthalpies -726.705401 Eh
Sum of electronic and thermal Free Energies -726.771682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6675 -2.3562 -1.3907 2.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4593 -84.1139 -99.4718 -5.3547 7.2407 1.9830

Report data Creative Commons License
This HTML file Creative Commons License