GENERAL INFO

Title: 000054342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 O 3
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: -724.978268932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1724 8.2719 0.0034 8.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0087 -100.5707 -92.5530 1.6841 0.0033 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -724.978276609 Eh
Zero-point correction 0.173670 Eh
Thermal correction to Energy 0.185712 Eh
Thermal correction to Enthalpy 0.186656 Eh
Thermal correction to Gibbs Free Energy 0.135541 Eh
Sum of electronic and zero-point Energies -724.804606 Eh
Sum of electronic and thermal Energies -724.792565 Eh
Sum of electronic and thermal Enthalpies -724.791621 Eh
Sum of electronic and thermal Free Energies -724.842736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2746 8.2691 0.0034 8.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0790 -99.8606 -92.5529 2.2857 0.0036 -0.0109

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