GENERAL INFO

Title: 000249025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150126
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: -497.315543325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2337 0.9949 0.5183 1.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7316 -69.5322 -65.8638 0.9010 4.2865 1.4054

JOB |

Energies

Energy Value Units
SCF Done: -497.315555191 Eh
Zero-point correction 0.215756 Eh
Thermal correction to Energy 0.226340 Eh
Thermal correction to Enthalpy 0.227284 Eh
Thermal correction to Gibbs Free Energy 0.179488 Eh
Sum of electronic and zero-point Energies -497.099799 Eh
Sum of electronic and thermal Energies -497.089216 Eh
Sum of electronic and thermal Enthalpies -497.088271 Eh
Sum of electronic and thermal Free Energies -497.136067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2120 0.9610 -0.5868 1.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8371 -69.6769 -65.6523 -0.8394 4.4036 -1.1901

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