GENERAL INFO

Title: 000123802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 10
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: -1236.10931800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9741 6.7088 -1.4151 9.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8400 -120.5387 -137.6198 15.3149 7.6770 5.0318

JOB |

Energies

Energy Value Units
SCF Done: -1236.10932511 Eh
Zero-point correction 0.317308 Eh
Thermal correction to Energy 0.340687 Eh
Thermal correction to Enthalpy 0.341632 Eh
Thermal correction to Gibbs Free Energy 0.262807 Eh
Sum of electronic and zero-point Energies -1235.792017 Eh
Sum of electronic and thermal Energies -1235.768638 Eh
Sum of electronic and thermal Enthalpies -1235.767694 Eh
Sum of electronic and thermal Free Energies -1235.846518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0534 8.7347 1.4803 9.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4225 -134.6293 -133.3644 -14.5582 12.0501 -4.0835

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