GENERAL INFO

Title: 000222999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O4
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: -725.080554777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1696 2.5366 -0.1334 4.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6056 -80.5384 -88.7226 -6.7686 -0.0376 0.0843

JOB |

Energies

Energy Value Units
SCF Done: -725.080575017 Eh
Zero-point correction 0.184320 Eh
Thermal correction to Energy 0.199415 Eh
Thermal correction to Enthalpy 0.200359 Eh
Thermal correction to Gibbs Free Energy 0.140371 Eh
Sum of electronic and zero-point Energies -724.896255 Eh
Sum of electronic and thermal Energies -724.881160 Eh
Sum of electronic and thermal Enthalpies -724.880216 Eh
Sum of electronic and thermal Free Energies -724.940204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3190 -2.3418 0.0078 4.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5724 -80.9879 -88.6984 -6.3979 0.0161 0.0074

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