GENERAL INFO

Title: 000080900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 3
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: -805.721261679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3339 -0.0002 0.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6860 -100.5192 -100.1994 -0.0005 7.7243 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -805.721250858 Eh
Zero-point correction 0.358288 Eh
Thermal correction to Energy 0.376349 Eh
Thermal correction to Enthalpy 0.377293 Eh
Thermal correction to Gibbs Free Energy 0.308062 Eh
Sum of electronic and zero-point Energies -805.362963 Eh
Sum of electronic and thermal Energies -805.344902 Eh
Sum of electronic and thermal Enthalpies -805.343958 Eh
Sum of electronic and thermal Free Energies -805.413189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3339 -0.0001 0.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8389 -100.5189 -100.0462 -0.0001 7.3204 0.0000

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