GENERAL INFO

Title: 000179006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104209
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: -649.066247464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5196 -2.5127 -1.1765 2.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5366 -71.7982 -81.0297 5.6161 -2.2177 -0.7818

JOB |

Energies

Energy Value Units
SCF Done: -649.066203611 Eh
Zero-point correction 0.175014 Eh
Thermal correction to Energy 0.186806 Eh
Thermal correction to Enthalpy 0.187751 Eh
Thermal correction to Gibbs Free Energy 0.135738 Eh
Sum of electronic and zero-point Energies -648.891190 Eh
Sum of electronic and thermal Energies -648.879397 Eh
Sum of electronic and thermal Enthalpies -648.878453 Eh
Sum of electronic and thermal Free Energies -648.930466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6045 2.5863 0.9556 2.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9518 -72.2696 -80.9334 -5.4730 2.4992 -1.4802

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