GENERAL INFO

Title: 000107185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 4
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: -879.728889557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2866 -0.8713 -0.0751 0.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4247 -101.4687 -109.1159 0.9633 2.3232 1.4995

JOB |

Energies

Energy Value Units
SCF Done: -879.728898406 Eh
Zero-point correction 0.332833 Eh
Thermal correction to Energy 0.354783 Eh
Thermal correction to Enthalpy 0.355727 Eh
Thermal correction to Gibbs Free Energy 0.280002 Eh
Sum of electronic and zero-point Energies -879.396065 Eh
Sum of electronic and thermal Energies -879.374115 Eh
Sum of electronic and thermal Enthalpies -879.373171 Eh
Sum of electronic and thermal Free Energies -879.448896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -0.0054 0.9201 0.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5370 -109.7922 -101.4893 0.1721 -0.0228 0.0347

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