GENERAL INFO

Title: 000161871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1026.94857418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4720 4.6103 -0.9392 4.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4636 -92.3453 -117.9319 -8.5970 11.1206 -11.9971

JOB |

Energies

Energy Value Units
SCF Done: -1026.94853420 Eh
Zero-point correction 0.222851 Eh
Thermal correction to Energy 0.242091 Eh
Thermal correction to Enthalpy 0.243035 Eh
Thermal correction to Gibbs Free Energy 0.173375 Eh
Sum of electronic and zero-point Energies -1026.725683 Eh
Sum of electronic and thermal Energies -1026.706444 Eh
Sum of electronic and thermal Enthalpies -1026.705499 Eh
Sum of electronic and thermal Free Energies -1026.775159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5432 4.6732 -0.4779 4.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3119 -89.9495 -119.9198 -9.8903 10.3962 -9.1522

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