GENERAL INFO

Title: 000266888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165549
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: -497.312186794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9875 1.2552 0.0049 3.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8097 -62.7196 -66.1065 3.1367 -0.0605 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -497.312181840 Eh
Zero-point correction 0.210670 Eh
Thermal correction to Energy 0.222204 Eh
Thermal correction to Enthalpy 0.223148 Eh
Thermal correction to Gibbs Free Energy 0.174433 Eh
Sum of electronic and zero-point Energies -497.101512 Eh
Sum of electronic and thermal Energies -497.089978 Eh
Sum of electronic and thermal Enthalpies -497.089034 Eh
Sum of electronic and thermal Free Energies -497.137748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9661 1.3047 0.0137 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2673 -62.7514 -66.1057 2.6397 0.0015 0.0395

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