GENERAL INFO

Title: 000219980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O6
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: -1066.88804723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8848 -2.0836 1.3999 2.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6426 -133.1981 -122.3715 -0.5981 10.7796 -3.4637

JOB |

Energies

Energy Value Units
SCF Done: -1066.88803073 Eh
Zero-point correction 0.328779 Eh
Thermal correction to Energy 0.350679 Eh
Thermal correction to Enthalpy 0.351623 Eh
Thermal correction to Gibbs Free Energy 0.276116 Eh
Sum of electronic and zero-point Energies -1066.559251 Eh
Sum of electronic and thermal Energies -1066.537352 Eh
Sum of electronic and thermal Enthalpies -1066.536408 Eh
Sum of electronic and thermal Free Energies -1066.611915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6322 -1.8878 1.7670 2.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7140 -133.5069 -119.8154 2.4614 9.4523 1.4778

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