GENERAL INFO

Title: 000117207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -881.009522435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0842 -2.4017 0.6921 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2703 -105.3223 -111.1091 9.2089 4.2512 -11.1164

JOB |

Energies

Energy Value Units
SCF Done: -881.009517044 Eh
Zero-point correction 0.358233 Eh
Thermal correction to Energy 0.380248 Eh
Thermal correction to Enthalpy 0.381192 Eh
Thermal correction to Gibbs Free Energy 0.306046 Eh
Sum of electronic and zero-point Energies -880.651284 Eh
Sum of electronic and thermal Energies -880.629270 Eh
Sum of electronic and thermal Enthalpies -880.628325 Eh
Sum of electronic and thermal Free Energies -880.703471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0765 2.9683 -0.7879 3.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0649 -111.0093 -110.2145 -5.5181 0.1265 -12.2203

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