GENERAL INFO

Title: 000193737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115815
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: -723.831497837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2953 -3.5758 0.7863 4.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5077 -85.4574 -88.8219 18.6414 1.7903 -8.2495

JOB |

Energies

Energy Value Units
SCF Done: -723.831503738 Eh
Zero-point correction 0.164431 Eh
Thermal correction to Energy 0.176301 Eh
Thermal correction to Enthalpy 0.177245 Eh
Thermal correction to Gibbs Free Energy 0.125622 Eh
Sum of electronic and zero-point Energies -723.667073 Eh
Sum of electronic and thermal Energies -723.655203 Eh
Sum of electronic and thermal Enthalpies -723.654259 Eh
Sum of electronic and thermal Free Energies -723.705882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2992 -3.6241 -0.5032 4.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3836 -84.4553 -89.9934 -18.3847 3.0561 8.4120

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