GENERAL INFO

Title: 000165850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 2
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: -572.521647457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4904 0.0380 -1.0849 2.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6680 -69.9814 -79.2547 -0.7370 13.0820 0.5505

JOB |

Energies

Energy Value Units
SCF Done: -572.521651507 Eh
Zero-point correction 0.216208 Eh
Thermal correction to Energy 0.228926 Eh
Thermal correction to Enthalpy 0.229871 Eh
Thermal correction to Gibbs Free Energy 0.177684 Eh
Sum of electronic and zero-point Energies -572.305444 Eh
Sum of electronic and thermal Energies -572.292725 Eh
Sum of electronic and thermal Enthalpies -572.291781 Eh
Sum of electronic and thermal Free Energies -572.343967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5391 0.0164 -0.9653 2.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4214 -69.9506 -80.5557 -0.1105 -12.7331 -0.1229

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