GENERAL INFO

Title: 000196711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -725.116519620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4477 5.1842 -2.3850 6.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7438 -82.9496 -85.7278 -10.5007 -0.5353 -0.6190

JOB |

Energies

Energy Value Units
SCF Done: -725.116478719 Eh
Zero-point correction 0.186808 Eh
Thermal correction to Energy 0.199373 Eh
Thermal correction to Enthalpy 0.200317 Eh
Thermal correction to Gibbs Free Energy 0.146748 Eh
Sum of electronic and zero-point Energies -724.929671 Eh
Sum of electronic and thermal Energies -724.917106 Eh
Sum of electronic and thermal Enthalpies -724.916161 Eh
Sum of electronic and thermal Free Energies -724.969731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5296 -5.3466 1.8891 6.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4896 -83.2807 -85.8192 10.7901 1.6698 -0.4166

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