GENERAL INFO

Title: 000224716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130738
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: -971.234081381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8214 -1.5776 0.7230 2.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6893 -103.2095 -115.7161 12.1016 4.4988 -0.8180

JOB |

Energies

Energy Value Units
SCF Done: -971.234056723 Eh
Zero-point correction 0.259450 Eh
Thermal correction to Energy 0.280233 Eh
Thermal correction to Enthalpy 0.281177 Eh
Thermal correction to Gibbs Free Energy 0.207597 Eh
Sum of electronic and zero-point Energies -970.974607 Eh
Sum of electronic and thermal Energies -970.953824 Eh
Sum of electronic and thermal Enthalpies -970.952880 Eh
Sum of electronic and thermal Free Energies -971.026459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7732 1.6538 -0.6704 2.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2299 -102.0362 -115.4361 -12.6470 -5.3858 -0.1822

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