GENERAL INFO

Title: 000271172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO6
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: -930.591942451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3479 5.9087 1.3746 8.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1142 -106.4899 -106.1121 -4.4504 12.5354 2.8091

JOB |

Energies

Energy Value Units
SCF Done: -930.591921177 Eh
Zero-point correction 0.208941 Eh
Thermal correction to Energy 0.226599 Eh
Thermal correction to Enthalpy 0.227543 Eh
Thermal correction to Gibbs Free Energy 0.160594 Eh
Sum of electronic and zero-point Energies -930.382980 Eh
Sum of electronic and thermal Energies -930.365322 Eh
Sum of electronic and thermal Enthalpies -930.364378 Eh
Sum of electronic and thermal Free Energies -930.431327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4773 5.6624 -1.7559 8.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7711 -107.8158 -106.4581 6.5664 11.6550 -2.2257

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