GENERAL INFO

Title: 000155459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 4
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: -723.941498847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1145 -0.0018 0.0005 4.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2898 -88.5280 -87.0866 -8.5717 -0.0034 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -723.941472214 Eh
Zero-point correction 0.164294 Eh
Thermal correction to Energy 0.177083 Eh
Thermal correction to Enthalpy 0.178028 Eh
Thermal correction to Gibbs Free Energy 0.125149 Eh
Sum of electronic and zero-point Energies -723.777178 Eh
Sum of electronic and thermal Energies -723.764389 Eh
Sum of electronic and thermal Enthalpies -723.763445 Eh
Sum of electronic and thermal Free Energies -723.816324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1069 -0.2539 -0.0005 4.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0062 -87.4357 -87.0866 9.2420 -0.0025 -0.0046

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