GENERAL INFO

Title: 000234513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O2
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: -572.522976433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9787 0.5674 1.5468 3.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1435 -74.5304 -77.4831 5.4567 -8.7523 6.3127

JOB |

Energies

Energy Value Units
SCF Done: -572.522957532 Eh
Zero-point correction 0.216715 Eh
Thermal correction to Energy 0.229782 Eh
Thermal correction to Enthalpy 0.230727 Eh
Thermal correction to Gibbs Free Energy 0.177893 Eh
Sum of electronic and zero-point Energies -572.306242 Eh
Sum of electronic and thermal Energies -572.293175 Eh
Sum of electronic and thermal Enthalpies -572.292231 Eh
Sum of electronic and thermal Free Energies -572.345064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8436 1.0815 -1.5271 3.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9981 -75.3443 -78.2902 -5.1876 -7.8064 -7.2672

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