GENERAL INFO

Title: 000282285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O4
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: -762.012359835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9277 -4.0387 0.1282 4.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0525 -111.5512 -91.7294 -0.6270 3.0489 -3.6780

JOB |

Energies

Energy Value Units
SCF Done: -762.012341950 Eh
Zero-point correction 0.170427 Eh
Thermal correction to Energy 0.183418 Eh
Thermal correction to Enthalpy 0.184362 Eh
Thermal correction to Gibbs Free Energy 0.130524 Eh
Sum of electronic and zero-point Energies -761.841915 Eh
Sum of electronic and thermal Energies -761.828924 Eh
Sum of electronic and thermal Enthalpies -761.827980 Eh
Sum of electronic and thermal Free Energies -761.881818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1531 -4.1041 0.5676 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9863 -111.3605 -91.5964 7.7180 1.9368 -1.0297

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