GENERAL INFO

Title: 000029057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22626
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: -723.962471232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1839 5.3373 0.0004 5.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0725 -92.3136 -86.9174 -0.9582 -0.0009 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -723.962448896 Eh
Zero-point correction 0.164965 Eh
Thermal correction to Energy 0.177702 Eh
Thermal correction to Enthalpy 0.178646 Eh
Thermal correction to Gibbs Free Energy 0.124957 Eh
Sum of electronic and zero-point Energies -723.797484 Eh
Sum of electronic and thermal Energies -723.784747 Eh
Sum of electronic and thermal Enthalpies -723.783803 Eh
Sum of electronic and thermal Free Energies -723.837492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4350 -5.3227 -0.0004 5.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1448 -92.5863 -86.9171 -0.8915 0.0007 -0.0042

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