GENERAL INFO

Title: 000091958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -575.976993401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -1.7608 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1014 -77.2695 -73.8650 0.8689 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -575.976991233 Eh
Zero-point correction 0.282158 Eh
Thermal correction to Energy 0.298661 Eh
Thermal correction to Enthalpy 0.299605 Eh
Thermal correction to Gibbs Free Energy 0.235386 Eh
Sum of electronic and zero-point Energies -575.694833 Eh
Sum of electronic and thermal Energies -575.678330 Eh
Sum of electronic and thermal Enthalpies -575.677386 Eh
Sum of electronic and thermal Free Energies -575.741605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -1.7608 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0916 -77.2794 -73.9845 0.7778 -0.0002 -0.0004

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