GENERAL INFO

Title: 000198203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120471
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: -725.162104624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9569 0.6302 1.3754 1.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7528 -75.6861 -91.0057 -1.1966 2.3083 4.3614

JOB |

Energies

Energy Value Units
SCF Done: -725.162092863 Eh
Zero-point correction 0.184873 Eh
Thermal correction to Energy 0.199102 Eh
Thermal correction to Enthalpy 0.200046 Eh
Thermal correction to Gibbs Free Energy 0.142489 Eh
Sum of electronic and zero-point Energies -724.977220 Eh
Sum of electronic and thermal Energies -724.962991 Eh
Sum of electronic and thermal Enthalpies -724.962047 Eh
Sum of electronic and thermal Free Energies -725.019604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0085 -0.8919 -1.1793 1.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5319 -74.5276 -91.9103 0.5251 -2.4777 0.5861

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