GENERAL INFO

Title: 000220285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O6
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: -875.484444705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3686 -1.4810 1.2357 2.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8006 -88.9077 -103.9543 9.6740 4.6671 0.1739

JOB |

Energies

Energy Value Units
SCF Done: -875.484408053 Eh
Zero-point correction 0.191998 Eh
Thermal correction to Energy 0.208997 Eh
Thermal correction to Enthalpy 0.209941 Eh
Thermal correction to Gibbs Free Energy 0.145210 Eh
Sum of electronic and zero-point Energies -875.292411 Eh
Sum of electronic and thermal Energies -875.275411 Eh
Sum of electronic and thermal Enthalpies -875.274467 Eh
Sum of electronic and thermal Free Energies -875.339198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3126 1.6146 -1.1239 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2481 -87.6161 -103.4508 -9.8369 -5.6227 1.3102

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