GENERAL INFO

Title: 000287797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180784
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: -572.463661779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3018 -2.6506 -1.8335 6.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0845 -68.1102 -74.4593 7.1576 9.4294 -1.3949

JOB |

Energies

Energy Value Units
SCF Done: -572.463658789 Eh
Zero-point correction 0.219817 Eh
Thermal correction to Energy 0.231197 Eh
Thermal correction to Enthalpy 0.232141 Eh
Thermal correction to Gibbs Free Energy 0.181983 Eh
Sum of electronic and zero-point Energies -572.243842 Eh
Sum of electronic and thermal Energies -572.232462 Eh
Sum of electronic and thermal Enthalpies -572.231518 Eh
Sum of electronic and thermal Free Energies -572.281676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2811 2.9480 1.3833 6.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8696 -68.9042 -73.0623 -8.8512 -7.9139 -1.3646

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