GENERAL INFO

Title: 000006880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3287
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: -649.038666699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8425 -0.1423 -0.0284 1.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8425 -81.7023 -74.6500 4.3228 1.9615 -1.1135

JOB |

Energies

Energy Value Units
SCF Done: -649.038689809 Eh
Zero-point correction 0.175010 Eh
Thermal correction to Energy 0.187744 Eh
Thermal correction to Enthalpy 0.188689 Eh
Thermal correction to Gibbs Free Energy 0.134184 Eh
Sum of electronic and zero-point Energies -648.863680 Eh
Sum of electronic and thermal Energies -648.850945 Eh
Sum of electronic and thermal Enthalpies -648.850001 Eh
Sum of electronic and thermal Free Energies -648.904506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8349 0.2209 0.0013 1.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6643 -81.2277 -74.7421 5.7027 -1.6287 1.2117

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