GENERAL INFO

Title: 000234849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O3
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: -648.812274341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6052 0.7164 0.0000 0.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5357 -80.2142 -74.8981 1.1838 0.0033 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -648.812275420 Eh
Zero-point correction 0.161062 Eh
Thermal correction to Energy 0.171684 Eh
Thermal correction to Enthalpy 0.172628 Eh
Thermal correction to Gibbs Free Energy 0.123666 Eh
Sum of electronic and zero-point Energies -648.651213 Eh
Sum of electronic and thermal Energies -648.640592 Eh
Sum of electronic and thermal Enthalpies -648.639648 Eh
Sum of electronic and thermal Free Energies -648.688609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5960 0.7241 0.0002 0.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6390 -80.1272 -74.8981 -1.3513 0.0021 -0.0011

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