GENERAL INFO

Title: 000205828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124531
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: -497.317258418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4740 -4.7893 5.2900 7.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6194 -67.1507 -73.0473 2.3560 -4.5350 1.8164

JOB |

Energies

Energy Value Units
SCF Done: -497.317278524 Eh
Zero-point correction 0.209973 Eh
Thermal correction to Energy 0.223397 Eh
Thermal correction to Enthalpy 0.224341 Eh
Thermal correction to Gibbs Free Energy 0.169696 Eh
Sum of electronic and zero-point Energies -497.107305 Eh
Sum of electronic and thermal Energies -497.093881 Eh
Sum of electronic and thermal Enthalpies -497.092937 Eh
Sum of electronic and thermal Free Energies -497.147582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2219 4.2533 -5.7891 7.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4199 -67.5631 -74.5526 -2.0834 4.9141 2.1287

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