GENERAL INFO

Title: 000102874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 6
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: -913.515042639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0932 0.9188 -0.9206 1.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4659 -123.0602 -91.8646 -0.3626 -4.3937 1.1824

JOB |

Energies

Energy Value Units
SCF Done: -913.515017638 Eh
Zero-point correction 0.204979 Eh
Thermal correction to Energy 0.218645 Eh
Thermal correction to Enthalpy 0.219589 Eh
Thermal correction to Gibbs Free Energy 0.164581 Eh
Sum of electronic and zero-point Energies -913.310038 Eh
Sum of electronic and thermal Energies -913.296373 Eh
Sum of electronic and thermal Enthalpies -913.295429 Eh
Sum of electronic and thermal Free Energies -913.350437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1027 -0.9298 0.9085 1.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5597 -123.0869 -91.7892 0.2757 3.7712 0.8407

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