GENERAL INFO

Title: 000193637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 8
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: -1159.54741166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9009 -1.6102 0.0573 2.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0735 -125.0719 -127.0144 -1.5847 6.7517 7.2952

JOB |

Energies

Energy Value Units
SCF Done: -1159.54743302 Eh
Zero-point correction 0.276814 Eh
Thermal correction to Energy 0.297579 Eh
Thermal correction to Enthalpy 0.298523 Eh
Thermal correction to Gibbs Free Energy 0.225677 Eh
Sum of electronic and zero-point Energies -1159.270619 Eh
Sum of electronic and thermal Energies -1159.249854 Eh
Sum of electronic and thermal Enthalpies -1159.248910 Eh
Sum of electronic and thermal Free Energies -1159.321756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8439 -1.6191 0.4325 2.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7352 -128.7611 -123.2007 4.3285 5.4995 -6.6433

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