GENERAL INFO

Title: 000075881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -914.730953968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0030 0.0000 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7048 -91.7335 -102.5879 0.0218 0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -914.730940847 Eh
Zero-point correction 0.221327 Eh
Thermal correction to Energy 0.240161 Eh
Thermal correction to Enthalpy 0.241105 Eh
Thermal correction to Gibbs Free Energy 0.171970 Eh
Sum of electronic and zero-point Energies -914.509614 Eh
Sum of electronic and thermal Energies -914.490780 Eh
Sum of electronic and thermal Enthalpies -914.489836 Eh
Sum of electronic and thermal Free Energies -914.558970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.0024 0.0000 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7021 -91.7377 -102.5877 0.0170 0.0008 0.0007

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