GENERAL INFO

Title: 000243544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147605
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: -725.140309598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7167 0.2565 1.4248 1.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6260 -97.4463 -90.3046 8.9657 4.4500 -9.5122

JOB |

Energies

Energy Value Units
SCF Done: -725.140307585 Eh
Zero-point correction 0.187503 Eh
Thermal correction to Energy 0.200426 Eh
Thermal correction to Enthalpy 0.201370 Eh
Thermal correction to Gibbs Free Energy 0.146991 Eh
Sum of electronic and zero-point Energies -724.952805 Eh
Sum of electronic and thermal Energies -724.939882 Eh
Sum of electronic and thermal Enthalpies -724.938937 Eh
Sum of electronic and thermal Free Energies -724.993317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6666 0.3472 1.4296 1.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8467 -97.7552 -88.6482 10.7206 3.4375 -8.8726

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