GENERAL INFO

Title: 000230423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140821
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: -725.146439756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9559 0.3844 0.0100 3.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1181 -94.7230 -89.4452 -7.5727 2.3526 1.0863

JOB |

Energies

Energy Value Units
SCF Done: -725.146474304 Eh
Zero-point correction 0.185825 Eh
Thermal correction to Energy 0.200071 Eh
Thermal correction to Enthalpy 0.201016 Eh
Thermal correction to Gibbs Free Energy 0.142889 Eh
Sum of electronic and zero-point Energies -724.960650 Eh
Sum of electronic and thermal Energies -724.946403 Eh
Sum of electronic and thermal Enthalpies -724.945459 Eh
Sum of electronic and thermal Free Energies -725.003585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9518 -0.4224 0.0015 3.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7774 -95.1184 -89.2506 7.3846 0.1335 0.1358

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