GENERAL INFO

Title: 000195727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -1251.67584687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0087 -2.5295 0.9205 4.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8853 -129.9808 -144.5398 21.0208 -3.7588 4.5317

JOB |

Energies

Energy Value Units
SCF Done: -1251.67581698 Eh
Zero-point correction 0.274508 Eh
Thermal correction to Energy 0.297418 Eh
Thermal correction to Enthalpy 0.298363 Eh
Thermal correction to Gibbs Free Energy 0.218052 Eh
Sum of electronic and zero-point Energies -1251.401309 Eh
Sum of electronic and thermal Energies -1251.378398 Eh
Sum of electronic and thermal Enthalpies -1251.377454 Eh
Sum of electronic and thermal Free Energies -1251.457765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0717 2.3966 1.0571 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8830 -134.8906 -142.3068 21.8395 2.8923 -2.8485

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