GENERAL INFO

Title: 000249860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O2
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: -728.327891361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3111 -2.9715 1.0947 3.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8772 -104.4574 -105.3897 2.0469 1.4903 -9.2761

JOB |

Energies

Energy Value Units
SCF Done: -728.327924659 Eh
Zero-point correction 0.308694 Eh
Thermal correction to Energy 0.325437 Eh
Thermal correction to Enthalpy 0.326382 Eh
Thermal correction to Gibbs Free Energy 0.263807 Eh
Sum of electronic and zero-point Energies -728.019231 Eh
Sum of electronic and thermal Energies -728.002487 Eh
Sum of electronic and thermal Enthalpies -728.001543 Eh
Sum of electronic and thermal Free Energies -728.064118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1330 -2.9732 -1.2729 3.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7731 -105.7274 -104.5696 -1.9673 1.3630 9.0709

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