GENERAL INFO

Title: 000230909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O4
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: -685.907368117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8818 -3.1363 2.3239 4.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9984 -85.1916 -81.8179 7.4747 -3.7953 2.6633

JOB |

Energies

Energy Value Units
SCF Done: -685.907378331 Eh
Zero-point correction 0.159264 Eh
Thermal correction to Energy 0.171258 Eh
Thermal correction to Enthalpy 0.172202 Eh
Thermal correction to Gibbs Free Energy 0.118878 Eh
Sum of electronic and zero-point Energies -685.748114 Eh
Sum of electronic and thermal Energies -685.736121 Eh
Sum of electronic and thermal Enthalpies -685.735177 Eh
Sum of electronic and thermal Free Energies -685.788501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8532 -3.0687 2.4464 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6099 -85.2403 -82.0293 7.5174 -3.3543 2.9664

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