GENERAL INFO

Title: 000142212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -685.910040199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 9.1620 -0.0002 9.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7631 -84.0238 -79.8394 0.0003 -0.0158 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -685.910040179 Eh
Zero-point correction 0.157509 Eh
Thermal correction to Energy 0.169917 Eh
Thermal correction to Enthalpy 0.170861 Eh
Thermal correction to Gibbs Free Energy 0.117806 Eh
Sum of electronic and zero-point Energies -685.752531 Eh
Sum of electronic and thermal Energies -685.740123 Eh
Sum of electronic and thermal Enthalpies -685.739179 Eh
Sum of electronic and thermal Free Energies -685.792234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 9.1620 -0.0001 9.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7631 -85.0558 -79.8394 0.0000 -0.0273 0.0001

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