GENERAL INFO

Title: 000274447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O
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: -498.450695820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4658 -0.2983 -0.7241 0.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3682 -73.5509 -69.7557 -2.1384 -1.5574 2.3192

JOB |

Energies

Energy Value Units
SCF Done: -498.450643200 Eh
Zero-point correction 0.230080 Eh
Thermal correction to Energy 0.244332 Eh
Thermal correction to Enthalpy 0.245277 Eh
Thermal correction to Gibbs Free Energy 0.190021 Eh
Sum of electronic and zero-point Energies -498.220564 Eh
Sum of electronic and thermal Energies -498.206311 Eh
Sum of electronic and thermal Enthalpies -498.205367 Eh
Sum of electronic and thermal Free Energies -498.260622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4544 0.3566 0.7046 0.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3888 -73.7965 -69.6093 -0.7963 2.6959 1.9707

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