GENERAL INFO

Title: 000128450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 6
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: -1026.45100519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4005 -0.8975 -3.5928 3.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8824 -122.3008 -110.9045 16.3569 11.3261 6.4679

JOB |

Energies

Energy Value Units
SCF Done: -1026.45098295 Eh
Zero-point correction 0.278869 Eh
Thermal correction to Energy 0.298151 Eh
Thermal correction to Enthalpy 0.299095 Eh
Thermal correction to Gibbs Free Energy 0.230178 Eh
Sum of electronic and zero-point Energies -1026.172114 Eh
Sum of electronic and thermal Energies -1026.152832 Eh
Sum of electronic and thermal Enthalpies -1026.151888 Eh
Sum of electronic and thermal Free Energies -1026.220805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3647 0.9226 3.6001 3.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5126 -121.1046 -110.5920 -15.7012 -10.8891 6.7538

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