GENERAL INFO

Title: 000262993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO6
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: -970.017536670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9673 0.3341 -0.7200 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7775 -119.0571 -107.3459 1.9063 -8.1280 7.7736

JOB |

Energies

Energy Value Units
SCF Done: -970.017555448 Eh
Zero-point correction 0.240985 Eh
Thermal correction to Energy 0.258195 Eh
Thermal correction to Enthalpy 0.259139 Eh
Thermal correction to Gibbs Free Energy 0.196244 Eh
Sum of electronic and zero-point Energies -969.776570 Eh
Sum of electronic and thermal Energies -969.759360 Eh
Sum of electronic and thermal Enthalpies -969.758416 Eh
Sum of electronic and thermal Free Energies -969.821311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9759 -0.0090 0.7723 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1722 -115.6060 -110.6782 -1.4787 -9.3675 -8.4353

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