GENERAL INFO

Title: 000068210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 5
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: -762.215839997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9874 2.3731 2.5874 7.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0633 -71.0501 -92.2953 -6.3801 2.7026 -6.9681

JOB |

Energies

Energy Value Units
SCF Done: -762.215823506 Eh
Zero-point correction 0.182808 Eh
Thermal correction to Energy 0.197996 Eh
Thermal correction to Enthalpy 0.198940 Eh
Thermal correction to Gibbs Free Energy 0.140143 Eh
Sum of electronic and zero-point Energies -762.033015 Eh
Sum of electronic and thermal Energies -762.017828 Eh
Sum of electronic and thermal Enthalpies -762.016884 Eh
Sum of electronic and thermal Free Energies -762.075680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0166 -2.1100 -2.7326 7.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6241 -70.6200 -93.1311 6.9586 -3.0171 -5.9621

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