GENERAL INFO

Title: 000286083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O
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: -497.283156697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8592 0.1989 -2.0898 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1138 -64.5536 -69.8141 0.2011 1.6648 0.1389

JOB |

Energies

Energy Value Units
SCF Done: -497.283145301 Eh
Zero-point correction 0.215181 Eh
Thermal correction to Energy 0.226353 Eh
Thermal correction to Enthalpy 0.227297 Eh
Thermal correction to Gibbs Free Energy 0.177956 Eh
Sum of electronic and zero-point Energies -497.067965 Eh
Sum of electronic and thermal Energies -497.056792 Eh
Sum of electronic and thermal Enthalpies -497.055848 Eh
Sum of electronic and thermal Free Energies -497.105189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8122 -0.4582 -2.0912 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0470 -64.8023 -69.3863 0.2399 1.4334 -1.0447

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