GENERAL INFO

Title: 000162082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 4
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: -533.646491207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8000 -0.4939 -1.8489 4.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7226 -53.3302 -63.2891 1.6992 1.0021 -4.5595

JOB |

Energies

Energy Value Units
SCF Done: -533.646502937 Eh
Zero-point correction 0.135014 Eh
Thermal correction to Energy 0.144929 Eh
Thermal correction to Enthalpy 0.145873 Eh
Thermal correction to Gibbs Free Energy 0.100230 Eh
Sum of electronic and zero-point Energies -533.511489 Eh
Sum of electronic and thermal Energies -533.501574 Eh
Sum of electronic and thermal Enthalpies -533.500630 Eh
Sum of electronic and thermal Free Energies -533.546273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3783 -0.8799 -2.4314 4.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2410 -52.6997 -63.7244 1.2467 1.9709 -3.9632

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