GENERAL INFO

Title: 000249905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O2
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: -572.515548885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7163 -0.0736 1.0750 2.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4612 -89.8713 -70.4610 0.1315 4.9061 1.0590

JOB |

Energies

Energy Value Units
SCF Done: -572.515595353 Eh
Zero-point correction 0.217980 Eh
Thermal correction to Energy 0.230938 Eh
Thermal correction to Enthalpy 0.231882 Eh
Thermal correction to Gibbs Free Energy 0.177111 Eh
Sum of electronic and zero-point Energies -572.297616 Eh
Sum of electronic and thermal Energies -572.284657 Eh
Sum of electronic and thermal Enthalpies -572.283713 Eh
Sum of electronic and thermal Free Energies -572.338484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7182 -0.1454 1.0647 2.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0001 -89.9252 -70.4397 -0.3723 4.9925 -0.0992

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