GENERAL INFO

Title: 000253328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6O3
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: -609.552318231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4937 -5.9211 0.0117 8.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3714 -74.6338 -75.6751 -4.4750 0.0465 0.0343

JOB |

Energies

Energy Value Units
SCF Done: -609.552317802 Eh
Zero-point correction 0.132865 Eh
Thermal correction to Energy 0.142955 Eh
Thermal correction to Enthalpy 0.143899 Eh
Thermal correction to Gibbs Free Energy 0.097030 Eh
Sum of electronic and zero-point Energies -609.419453 Eh
Sum of electronic and thermal Energies -609.409363 Eh
Sum of electronic and thermal Enthalpies -609.408418 Eh
Sum of electronic and thermal Free Energies -609.455287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4415 5.9778 -0.0095 8.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8403 -74.4729 -75.6750 4.5619 -0.0461 0.0353

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