GENERAL INFO

Title: 000000671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2414
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: -723.983130826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1845 -0.0962 0.1693 5.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5527 -81.6054 -89.9053 -6.7178 0.6696 0.9465

JOB |

Energies

Energy Value Units
SCF Done: -723.983135320 Eh
Zero-point correction 0.164416 Eh
Thermal correction to Energy 0.177405 Eh
Thermal correction to Enthalpy 0.178350 Eh
Thermal correction to Gibbs Free Energy 0.124398 Eh
Sum of electronic and zero-point Energies -723.818719 Eh
Sum of electronic and thermal Energies -723.805730 Eh
Sum of electronic and thermal Enthalpies -723.804786 Eh
Sum of electronic and thermal Free Energies -723.858738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1814 -0.1037 0.2449 5.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7140 -81.6337 -89.8769 -6.8009 0.4603 1.0148

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