GENERAL INFO

Title: 000069894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49540
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: -685.894399257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5843 -5.5368 1.8567 8.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4709 -71.7234 -82.2965 9.5613 1.4120 0.3093

JOB |

Energies

Energy Value Units
SCF Done: -685.894411396 Eh
Zero-point correction 0.158332 Eh
Thermal correction to Energy 0.170610 Eh
Thermal correction to Enthalpy 0.171554 Eh
Thermal correction to Gibbs Free Energy 0.119451 Eh
Sum of electronic and zero-point Energies -685.736080 Eh
Sum of electronic and thermal Energies -685.723801 Eh
Sum of electronic and thermal Enthalpies -685.722857 Eh
Sum of electronic and thermal Free Energies -685.774960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4708 5.8939 0.7846 8.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6746 -71.7454 -82.6347 9.6920 -2.4860 -0.9450

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