GENERAL INFO

Title: 000012046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -534.917931457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3099 -0.4790 1.7496 2.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3904 -60.9577 -62.4485 -2.6733 1.4372 0.7135

JOB |

Energies

Energy Value Units
SCF Done: -534.917938655 Eh
Zero-point correction 0.157482 Eh
Thermal correction to Energy 0.168804 Eh
Thermal correction to Enthalpy 0.169748 Eh
Thermal correction to Gibbs Free Energy 0.118364 Eh
Sum of electronic and zero-point Energies -534.760457 Eh
Sum of electronic and thermal Energies -534.749135 Eh
Sum of electronic and thermal Enthalpies -534.748190 Eh
Sum of electronic and thermal Free Energies -534.799575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3852 -0.2240 -1.7429 2.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6510 -60.6727 -62.5621 2.7206 2.2280 -0.3617

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