GENERAL INFO

Title: 000010189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7796
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: -725.172607511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 6.8821 -0.0007 6.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1749 -89.5520 -88.7616 1.0535 0.0007 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -725.172604156 Eh
Zero-point correction 0.186880 Eh
Thermal correction to Energy 0.199978 Eh
Thermal correction to Enthalpy 0.200923 Eh
Thermal correction to Gibbs Free Energy 0.147792 Eh
Sum of electronic and zero-point Energies -724.985724 Eh
Sum of electronic and thermal Energies -724.972626 Eh
Sum of electronic and thermal Enthalpies -724.971682 Eh
Sum of electronic and thermal Free Energies -725.024812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1372 -6.8812 0.0007 6.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2624 -90.1254 -88.7617 -1.6851 -0.0007 0.0001

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