GENERAL INFO

Title: 000092327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 1
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: -537.707534876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1100 -0.7810 1.6861 5.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5054 -72.8608 -73.9752 2.9023 -5.5973 0.4270

JOB |

Energies

Energy Value Units
SCF Done: -537.707543697 Eh
Zero-point correction 0.262501 Eh
Thermal correction to Energy 0.275627 Eh
Thermal correction to Enthalpy 0.276571 Eh
Thermal correction to Gibbs Free Energy 0.223450 Eh
Sum of electronic and zero-point Energies -537.445043 Eh
Sum of electronic and thermal Energies -537.431917 Eh
Sum of electronic and thermal Enthalpies -537.430973 Eh
Sum of electronic and thermal Free Energies -537.484093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1147 0.7291 -1.6952 5.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5227 -72.7648 -73.9576 -2.5940 5.7430 0.3297

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