GENERAL INFO

Title: 000026905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18834
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: -648.812748591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3187 -0.4683 0.0586 4.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0837 -92.8386 -81.7533 -9.3008 0.2055 0.1873

JOB |

Energies

Energy Value Units
SCF Done: -648.812767890 Eh
Zero-point correction 0.159783 Eh
Thermal correction to Energy 0.171795 Eh
Thermal correction to Enthalpy 0.172739 Eh
Thermal correction to Gibbs Free Energy 0.120925 Eh
Sum of electronic and zero-point Energies -648.652985 Eh
Sum of electronic and thermal Energies -648.640973 Eh
Sum of electronic and thermal Enthalpies -648.640029 Eh
Sum of electronic and thermal Free Energies -648.691842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2847 0.7158 0.0656 4.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7891 -91.7142 -81.7530 -10.8722 -0.2406 -0.1432

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