GENERAL INFO

Title: 000192532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 7
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: -1063.57862195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3549 1.3770 -1.1155 5.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6065 -117.8296 -113.7435 14.2372 -14.3117 -1.9794

JOB |

Energies

Energy Value Units
SCF Done: -1063.57856539 Eh
Zero-point correction 0.278654 Eh
Thermal correction to Energy 0.298185 Eh
Thermal correction to Enthalpy 0.299129 Eh
Thermal correction to Gibbs Free Energy 0.231342 Eh
Sum of electronic and zero-point Energies -1063.299911 Eh
Sum of electronic and thermal Energies -1063.280381 Eh
Sum of electronic and thermal Enthalpies -1063.279437 Eh
Sum of electronic and thermal Free Energies -1063.347223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3065 -1.0125 1.6228 5.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2328 -118.5918 -117.2409 18.4846 -3.4221 -1.8467

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