GENERAL INFO

Title: 000095851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -572.494628688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 0.0034 -0.0324 0.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3569 -72.3882 -70.5269 22.9419 0.4862 0.2073

JOB |

Energies

Energy Value Units
SCF Done: -572.494604258 Eh
Zero-point correction 0.218273 Eh
Thermal correction to Energy 0.230687 Eh
Thermal correction to Enthalpy 0.231631 Eh
Thermal correction to Gibbs Free Energy 0.179278 Eh
Sum of electronic and zero-point Energies -572.276331 Eh
Sum of electronic and thermal Energies -572.263917 Eh
Sum of electronic and thermal Enthalpies -572.262973 Eh
Sum of electronic and thermal Free Energies -572.315326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 0.0012 0.0323 0.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2040 -73.4101 -70.6631 -23.3309 -1.7439 -1.1610

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