GENERAL INFO

Title: 000276203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O3
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: -686.837267976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1691 1.0510 -0.0027 9.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7996 -94.5270 -78.6253 5.8428 -0.0166 -0.0179

JOB |

Energies

Energy Value Units
SCF Done: -686.837269404 Eh
Zero-point correction 0.165543 Eh
Thermal correction to Energy 0.177043 Eh
Thermal correction to Enthalpy 0.177987 Eh
Thermal correction to Gibbs Free Energy 0.127345 Eh
Sum of electronic and zero-point Energies -686.671726 Eh
Sum of electronic and thermal Energies -686.660227 Eh
Sum of electronic and thermal Enthalpies -686.659283 Eh
Sum of electronic and thermal Free Energies -686.709924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1870 0.8808 -0.0001 9.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6218 -94.3505 -78.6255 -5.8810 -0.0004 0.0565

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