GENERAL INFO

Title: 000170006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102614
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: -724.016478963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1606 -0.1641 -0.0243 1.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3845 -83.5735 -89.9798 -14.0274 -0.1673 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -724.016483652 Eh
Zero-point correction 0.166214 Eh
Thermal correction to Energy 0.178070 Eh
Thermal correction to Enthalpy 0.179014 Eh
Thermal correction to Gibbs Free Energy 0.128543 Eh
Sum of electronic and zero-point Energies -723.850269 Eh
Sum of electronic and thermal Energies -723.838414 Eh
Sum of electronic and thermal Enthalpies -723.837470 Eh
Sum of electronic and thermal Free Energies -723.887941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1605 -0.1668 0.0005 1.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2213 -83.6210 -89.9760 -13.9599 0.0159 -0.0168

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