GENERAL INFO

Title: 000000585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2474
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: -685.897806019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0975 1.2061 0.0321 5.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8057 -80.5967 -83.3032 12.2332 0.9391 0.2401

JOB |

Energies

Energy Value Units
SCF Done: -685.897809872 Eh
Zero-point correction 0.157661 Eh
Thermal correction to Energy 0.170446 Eh
Thermal correction to Enthalpy 0.171391 Eh
Thermal correction to Gibbs Free Energy 0.116674 Eh
Sum of electronic and zero-point Energies -685.740149 Eh
Sum of electronic and thermal Energies -685.727364 Eh
Sum of electronic and thermal Enthalpies -685.726419 Eh
Sum of electronic and thermal Free Energies -685.781136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0846 -1.2599 -0.0119 5.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7214 -80.7547 -83.3241 11.7378 0.0777 -0.0074

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