GENERAL INFO

Title: 000046101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31488
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: -727.078999660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3061 0.6472 1.7578 2.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0323 -88.3124 -100.7247 1.3694 -4.7883 -1.4630

JOB |

Energies

Energy Value Units
SCF Done: -727.078917066 Eh
Zero-point correction 0.281694 Eh
Thermal correction to Energy 0.299717 Eh
Thermal correction to Enthalpy 0.300661 Eh
Thermal correction to Gibbs Free Energy 0.233965 Eh
Sum of electronic and zero-point Energies -726.797223 Eh
Sum of electronic and thermal Energies -726.779200 Eh
Sum of electronic and thermal Enthalpies -726.778256 Eh
Sum of electronic and thermal Free Energies -726.844952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3362 0.7020 -1.7140 2.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7885 -88.5346 -99.8441 -2.0756 -5.1857 3.3068

Report data Creative Commons License
This HTML file Creative Commons License