GENERAL INFO

Title: 000225910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O8
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: -1068.59812473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.1330 0.0190 0.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2954 -106.3861 -122.2151 0.3627 4.9758 -0.8840

JOB |

Energies

Energy Value Units
SCF Done: -1068.59813735 Eh
Zero-point correction 0.295531 Eh
Thermal correction to Energy 0.318952 Eh
Thermal correction to Enthalpy 0.319896 Eh
Thermal correction to Gibbs Free Energy 0.241426 Eh
Sum of electronic and zero-point Energies -1068.302607 Eh
Sum of electronic and thermal Energies -1068.279186 Eh
Sum of electronic and thermal Enthalpies -1068.278241 Eh
Sum of electronic and thermal Free Energies -1068.356711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.1306 -0.0264 0.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5645 -106.3343 -122.9963 -0.1008 3.2308 0.0108

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