GENERAL INFO

Title: 000015882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -649.022445507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6321 2.7050 1.3808 3.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9806 -73.1360 -77.7607 3.1893 0.2328 -1.6258

JOB |

Energies

Energy Value Units
SCF Done: -649.022492373 Eh
Zero-point correction 0.174499 Eh
Thermal correction to Energy 0.187310 Eh
Thermal correction to Enthalpy 0.188254 Eh
Thermal correction to Gibbs Free Energy 0.133760 Eh
Sum of electronic and zero-point Energies -648.847993 Eh
Sum of electronic and thermal Energies -648.835182 Eh
Sum of electronic and thermal Enthalpies -648.834238 Eh
Sum of electronic and thermal Free Energies -648.888732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8898 -2.5791 1.2909 3.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8824 -73.1780 -78.1921 2.2211 0.9373 2.1242

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