GENERAL INFO

Title: 000117195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89706
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: -881.003991196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 2.6738 -4.3350 5.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4597 -113.6574 -114.8384 5.5918 -8.6110 3.3127

JOB |

Energies

Energy Value Units
SCF Done: -881.003926665 Eh
Zero-point correction 0.358248 Eh
Thermal correction to Energy 0.379880 Eh
Thermal correction to Enthalpy 0.380824 Eh
Thermal correction to Gibbs Free Energy 0.303650 Eh
Sum of electronic and zero-point Energies -880.645678 Eh
Sum of electronic and thermal Energies -880.624046 Eh
Sum of electronic and thermal Enthalpies -880.623102 Eh
Sum of electronic and thermal Free Energies -880.700277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6521 2.2144 4.5860 5.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5443 -113.1656 -115.7625 -5.0006 -9.2916 -3.3681

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