GENERAL INFO

Title: 000085844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -609.460622709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2962 0.0000 0.0003 5.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8572 -87.1189 -71.8645 0.0004 -0.0014 -3.5735

JOB |

Energies

Energy Value Units
SCF Done: -609.460628329 Eh
Zero-point correction 0.132394 Eh
Thermal correction to Energy 0.142133 Eh
Thermal correction to Enthalpy 0.143077 Eh
Thermal correction to Gibbs Free Energy 0.097089 Eh
Sum of electronic and zero-point Energies -609.328234 Eh
Sum of electronic and thermal Energies -609.318495 Eh
Sum of electronic and thermal Enthalpies -609.317551 Eh
Sum of electronic and thermal Free Energies -609.363539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2962 -0.0001 -0.0002 5.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5435 -87.2989 -71.6844 0.0000 -0.0015 3.1609

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