GENERAL INFO

Title: 000065163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 5
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: -606.448657983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3705 -2.6542 -3.4056 6.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9499 -65.7735 -62.5755 -1.2424 3.4614 0.9791

JOB |

Energies

Energy Value Units
SCF Done: -606.448632505 Eh
Zero-point correction 0.094178 Eh
Thermal correction to Energy 0.104066 Eh
Thermal correction to Enthalpy 0.105010 Eh
Thermal correction to Gibbs Free Energy 0.056900 Eh
Sum of electronic and zero-point Energies -606.354454 Eh
Sum of electronic and thermal Energies -606.344567 Eh
Sum of electronic and thermal Enthalpies -606.343622 Eh
Sum of electronic and thermal Free Energies -606.391732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2647 -3.5490 -2.6386 6.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8588 -65.0152 -63.0327 -0.0973 3.8515 1.6008

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