GENERAL INFO

Title: 000239209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144900
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: -648.783182527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0042 5.4799 0.0016 6.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7628 -82.5197 -71.9758 14.7562 -0.0008 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -648.783188829 Eh
Zero-point correction 0.159782 Eh
Thermal correction to Energy 0.170716 Eh
Thermal correction to Enthalpy 0.171660 Eh
Thermal correction to Gibbs Free Energy 0.121823 Eh
Sum of electronic and zero-point Energies -648.623406 Eh
Sum of electronic and thermal Energies -648.612473 Eh
Sum of electronic and thermal Enthalpies -648.611529 Eh
Sum of electronic and thermal Free Energies -648.661366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9342 5.5303 0.0095 6.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7661 -82.8407 -71.9759 -14.4136 -0.0328 -0.0332

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