GENERAL INFO

Title: 000015721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 1
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: -653.098675099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0266 1.8610 -3.0932 4.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2899 -91.6536 -92.0857 -6.2910 9.4925 3.8889

JOB |

Energies

Energy Value Units
SCF Done: -653.098726781 Eh
Zero-point correction 0.303389 Eh
Thermal correction to Energy 0.318766 Eh
Thermal correction to Enthalpy 0.319710 Eh
Thermal correction to Gibbs Free Energy 0.259792 Eh
Sum of electronic and zero-point Energies -652.795338 Eh
Sum of electronic and thermal Energies -652.779961 Eh
Sum of electronic and thermal Enthalpies -652.779017 Eh
Sum of electronic and thermal Free Energies -652.838935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0166 1.6362 -3.2244 4.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0641 -90.8593 -92.8997 -5.4597 9.8337 3.6225

Report data Creative Commons License
This HTML file Creative Commons License