GENERAL INFO

Title: 000258721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160792
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: -609.571119347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0901 -2.3952 -0.0846 7.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8624 -76.3162 -75.5370 -0.8905 -0.1251 -0.0367

JOB |

Energies

Energy Value Units
SCF Done: -609.571120663 Eh
Zero-point correction 0.132241 Eh
Thermal correction to Energy 0.142627 Eh
Thermal correction to Enthalpy 0.143571 Eh
Thermal correction to Gibbs Free Energy 0.095751 Eh
Sum of electronic and zero-point Energies -609.438880 Eh
Sum of electronic and thermal Energies -609.428494 Eh
Sum of electronic and thermal Enthalpies -609.427550 Eh
Sum of electronic and thermal Free Energies -609.475369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0693 -2.4577 -0.0039 7.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7505 -76.2271 -75.5364 -0.7569 0.0011 0.0367

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