GENERAL INFO

Title: 000077299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -572.956334791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4757 0.0002 2.9734 3.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1577 -84.7796 -61.0573 0.0004 0.8718 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -572.956331968 Eh
Zero-point correction 0.161870 Eh
Thermal correction to Energy 0.173403 Eh
Thermal correction to Enthalpy 0.174347 Eh
Thermal correction to Gibbs Free Energy 0.124888 Eh
Sum of electronic and zero-point Energies -572.794462 Eh
Sum of electronic and thermal Energies -572.782929 Eh
Sum of electronic and thermal Enthalpies -572.781985 Eh
Sum of electronic and thermal Free Energies -572.831444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4912 -0.0004 2.9605 3.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3476 -84.7797 -60.8927 0.0013 0.9340 -0.0033

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