GENERAL INFO

Title: 000223010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO6
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: -971.080609429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0410 7.1844 0.4927 7.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5176 -123.0591 -110.1480 3.1175 -6.4709 -2.0629

JOB |

Energies

Energy Value Units
SCF Done: -971.080634592 Eh
Zero-point correction 0.259152 Eh
Thermal correction to Energy 0.279242 Eh
Thermal correction to Enthalpy 0.280186 Eh
Thermal correction to Gibbs Free Energy 0.207531 Eh
Sum of electronic and zero-point Energies -970.821482 Eh
Sum of electronic and thermal Energies -970.801392 Eh
Sum of electronic and thermal Enthalpies -970.800448 Eh
Sum of electronic and thermal Free Energies -970.873104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9299 -6.9519 0.9392 7.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7929 -122.6054 -109.8279 -5.8411 7.6327 0.6400

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