GENERAL INFO

Title: 000089441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58049
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: -649.041568548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8548 -1.8571 -2.5903 3.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5149 -75.2506 -78.0029 -6.5781 -3.3553 3.6571

JOB |

Energies

Energy Value Units
SCF Done: -649.041584281 Eh
Zero-point correction 0.175052 Eh
Thermal correction to Energy 0.187578 Eh
Thermal correction to Enthalpy 0.188522 Eh
Thermal correction to Gibbs Free Energy 0.135335 Eh
Sum of electronic and zero-point Energies -648.866532 Eh
Sum of electronic and thermal Energies -648.854007 Eh
Sum of electronic and thermal Enthalpies -648.853062 Eh
Sum of electronic and thermal Free Energies -648.906249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3829 3.2408 1.0889 3.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5103 -74.7142 -80.5256 4.7338 -0.9326 0.1970

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