GENERAL INFO

Title: 000095517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60896
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: -685.929080881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4334 2.1735 -0.6203 4.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1001 -71.5819 -83.7113 6.6906 -2.2046 -0.6438

JOB |

Energies

Energy Value Units
SCF Done: -685.929082159 Eh
Zero-point correction 0.158629 Eh
Thermal correction to Energy 0.171221 Eh
Thermal correction to Enthalpy 0.172165 Eh
Thermal correction to Gibbs Free Energy 0.117512 Eh
Sum of electronic and zero-point Energies -685.770453 Eh
Sum of electronic and thermal Energies -685.757862 Eh
Sum of electronic and thermal Enthalpies -685.756917 Eh
Sum of electronic and thermal Free Energies -685.811570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9078 -2.8913 -0.2873 4.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1215 -73.8539 -83.6695 5.8687 1.1732 -1.4894

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