GENERAL INFO

Title: 000079569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -915.843083464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2213 0.5494 -1.9861 2.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0876 -99.8715 -104.0813 -8.4891 -10.1866 -6.8688

JOB |

Energies

Energy Value Units
SCF Done: -915.843089402 Eh
Zero-point correction 0.240213 Eh
Thermal correction to Energy 0.260019 Eh
Thermal correction to Enthalpy 0.260964 Eh
Thermal correction to Gibbs Free Energy 0.186408 Eh
Sum of electronic and zero-point Energies -915.602876 Eh
Sum of electronic and thermal Energies -915.583070 Eh
Sum of electronic and thermal Enthalpies -915.582126 Eh
Sum of electronic and thermal Free Energies -915.656681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2992 0.4082 1.9707 2.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9026 -101.5708 -103.6326 7.9995 -9.6228 7.6600

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