GENERAL INFO

Title: 000129531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 3
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: -648.768166767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2980 -0.5392 0.0345 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2286 -89.8390 -81.7177 -13.8423 -0.7621 -3.2787

JOB |

Energies

Energy Value Units
SCF Done: -648.768168720 Eh
Zero-point correction 0.159084 Eh
Thermal correction to Energy 0.171225 Eh
Thermal correction to Enthalpy 0.172169 Eh
Thermal correction to Gibbs Free Energy 0.119712 Eh
Sum of electronic and zero-point Energies -648.609085 Eh
Sum of electronic and thermal Energies -648.596944 Eh
Sum of electronic and thermal Enthalpies -648.596000 Eh
Sum of electronic and thermal Free Energies -648.648456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3049 -0.4958 0.0123 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2489 -90.3026 -81.6158 -13.4866 -0.7539 -3.0328

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