GENERAL INFO

Title: 000092930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1121.35873920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8619 -0.7677 0.7516 7.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4713 -133.9456 -116.5972 1.1651 13.4326 -0.4676

JOB |

Energies

Energy Value Units
SCF Done: -1121.35872439 Eh
Zero-point correction 0.269634 Eh
Thermal correction to Energy 0.289927 Eh
Thermal correction to Enthalpy 0.290871 Eh
Thermal correction to Gibbs Free Energy 0.219420 Eh
Sum of electronic and zero-point Energies -1121.089091 Eh
Sum of electronic and thermal Energies -1121.068797 Eh
Sum of electronic and thermal Enthalpies -1121.067853 Eh
Sum of electronic and thermal Free Energies -1121.139304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7974 -1.1451 0.9236 7.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3782 -133.7975 -117.5353 5.8965 12.6232 2.8988

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