GENERAL INFO

Title: 000248144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O2
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: -534.414026154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9972 0.2224 4.5005 6.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2187 -60.9868 -68.3999 -1.2122 -0.6113 0.3191

JOB |

Energies

Energy Value Units
SCF Done: -534.414019945 Eh
Zero-point correction 0.208377 Eh
Thermal correction to Energy 0.222157 Eh
Thermal correction to Enthalpy 0.223101 Eh
Thermal correction to Gibbs Free Energy 0.166751 Eh
Sum of electronic and zero-point Energies -534.205643 Eh
Sum of electronic and thermal Energies -534.191863 Eh
Sum of electronic and thermal Enthalpies -534.190919 Eh
Sum of electronic and thermal Free Energies -534.247269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0733 -0.4351 -4.4163 6.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5466 -61.0829 -68.6806 1.8035 0.7945 0.4656

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