GENERAL INFO

Title: 000237325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O4
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: -880.883220403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5468 -0.3982 1.6306 2.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2371 -111.7620 -112.3994 -5.9952 -3.9011 8.0129

JOB |

Energies

Energy Value Units
SCF Done: -880.883226510 Eh
Zero-point correction 0.360776 Eh
Thermal correction to Energy 0.381409 Eh
Thermal correction to Enthalpy 0.382353 Eh
Thermal correction to Gibbs Free Energy 0.307886 Eh
Sum of electronic and zero-point Energies -880.522450 Eh
Sum of electronic and thermal Energies -880.501817 Eh
Sum of electronic and thermal Enthalpies -880.500873 Eh
Sum of electronic and thermal Free Energies -880.575340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6053 -0.3298 -1.5888 2.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3486 -111.1044 -112.9580 6.5188 -3.0833 -7.7540

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