GENERAL INFO

Title: 000186931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 4
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: -688.290951403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8402 -2.9115 -1.2432 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0826 -77.4424 -81.6962 1.0876 2.4356 4.5820

JOB |

Energies

Energy Value Units
SCF Done: -688.290965877 Eh
Zero-point correction 0.205441 Eh
Thermal correction to Energy 0.218037 Eh
Thermal correction to Enthalpy 0.218981 Eh
Thermal correction to Gibbs Free Energy 0.166814 Eh
Sum of electronic and zero-point Energies -688.085525 Eh
Sum of electronic and thermal Energies -688.072929 Eh
Sum of electronic and thermal Enthalpies -688.071984 Eh
Sum of electronic and thermal Free Energies -688.124151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9559 -2.8547 -1.2906 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5124 -77.0538 -82.0276 0.4326 1.8314 4.7099

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