GENERAL INFO

Title: 000242418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O2
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: -611.770024615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5007 2.7916 2.7379 4.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0655 -76.3743 -82.4954 -4.9892 3.4920 2.8871

JOB |

Energies

Energy Value Units
SCF Done: -611.770163267 Eh
Zero-point correction 0.246717 Eh
Thermal correction to Energy 0.260634 Eh
Thermal correction to Enthalpy 0.261579 Eh
Thermal correction to Gibbs Free Energy 0.206308 Eh
Sum of electronic and zero-point Energies -611.523446 Eh
Sum of electronic and thermal Energies -611.509529 Eh
Sum of electronic and thermal Enthalpies -611.508585 Eh
Sum of electronic and thermal Free Energies -611.563855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5979 -2.4584 -2.9582 4.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4174 -77.0396 -82.1244 5.4133 -2.8423 3.5608

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