GENERAL INFO

Title: 000238946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145079
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: -725.165465182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7145 1.8486 -0.1940 5.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4155 -87.8539 -88.6594 -27.3531 4.4095 0.0670

JOB |

Energies

Energy Value Units
SCF Done: -725.165517183 Eh
Zero-point correction 0.186756 Eh
Thermal correction to Energy 0.200231 Eh
Thermal correction to Enthalpy 0.201175 Eh
Thermal correction to Gibbs Free Energy 0.147300 Eh
Sum of electronic and zero-point Energies -724.978761 Eh
Sum of electronic and thermal Energies -724.965286 Eh
Sum of electronic and thermal Enthalpies -724.964342 Eh
Sum of electronic and thermal Free Energies -725.018218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6636 1.9828 0.0061 5.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1964 -89.6720 -88.6466 -28.1346 0.0155 0.0037

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