GENERAL INFO

Title: 000080934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -686.881878154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4850 -4.6290 0.0002 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1692 -84.7375 -88.4942 -19.1392 0.0009 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -686.881885700 Eh
Zero-point correction 0.167695 Eh
Thermal correction to Energy 0.179095 Eh
Thermal correction to Enthalpy 0.180039 Eh
Thermal correction to Gibbs Free Energy 0.130513 Eh
Sum of electronic and zero-point Energies -686.714191 Eh
Sum of electronic and thermal Energies -686.702791 Eh
Sum of electronic and thermal Enthalpies -686.701847 Eh
Sum of electronic and thermal Free Energies -686.751373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 4.6780 0.0002 4.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7317 -86.2409 -88.4943 -18.8379 -0.0007 0.0000

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