GENERAL INFO

Title: 000265140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O6
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: -914.684336345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9313 -3.7264 0.4063 5.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2160 -91.5337 -106.4417 -1.0054 7.3194 5.9237

JOB |

Energies

Energy Value Units
SCF Done: -914.684332089 Eh
Zero-point correction 0.221190 Eh
Thermal correction to Energy 0.239166 Eh
Thermal correction to Enthalpy 0.240110 Eh
Thermal correction to Gibbs Free Energy 0.173079 Eh
Sum of electronic and zero-point Energies -914.463142 Eh
Sum of electronic and thermal Energies -914.445166 Eh
Sum of electronic and thermal Enthalpies -914.444222 Eh
Sum of electronic and thermal Free Energies -914.511254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7723 -3.7758 -1.0085 5.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9907 -90.0279 -105.5109 0.8701 6.9497 -5.2108

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