GENERAL INFO

Title: 000031599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1063.18874815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7999 -1.6967 1.4218 6.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3332 -129.5116 -122.4493 -18.4026 6.9121 -1.2608

JOB |

Energies

Energy Value Units
SCF Done: -1063.18874786 Eh
Zero-point correction 0.256304 Eh
Thermal correction to Energy 0.277453 Eh
Thermal correction to Enthalpy 0.278397 Eh
Thermal correction to Gibbs Free Energy 0.203533 Eh
Sum of electronic and zero-point Energies -1062.932444 Eh
Sum of electronic and thermal Energies -1062.911295 Eh
Sum of electronic and thermal Enthalpies -1062.910351 Eh
Sum of electronic and thermal Free Energies -1062.985215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6971 2.1002 1.2932 6.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1599 -131.6081 -122.1474 -16.8421 -7.0318 1.3462

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