GENERAL INFO

Title: 000219717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128678
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: -1068.55216322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.2504 -0.0004 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3868 -117.6594 -115.3911 0.0017 -19.3468 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1068.55215188 Eh
Zero-point correction 0.299390 Eh
Thermal correction to Energy 0.319881 Eh
Thermal correction to Enthalpy 0.320825 Eh
Thermal correction to Gibbs Free Energy 0.246937 Eh
Sum of electronic and zero-point Energies -1068.252762 Eh
Sum of electronic and thermal Energies -1068.232271 Eh
Sum of electronic and thermal Enthalpies -1068.231327 Eh
Sum of electronic and thermal Free Energies -1068.305215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2502 -0.0001 3.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7587 -117.8889 -117.0209 0.0003 19.4457 -0.0002

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