GENERAL INFO

Title: 000007268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4568
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: -534.882628199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9976 -69.7346 -56.6149 -3.5158 -0.0006 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -534.882628330 Eh
Zero-point correction 0.156265 Eh
Thermal correction to Energy 0.167295 Eh
Thermal correction to Enthalpy 0.168239 Eh
Thermal correction to Gibbs Free Energy 0.118564 Eh
Sum of electronic and zero-point Energies -534.726363 Eh
Sum of electronic and thermal Energies -534.715334 Eh
Sum of electronic and thermal Enthalpies -534.714390 Eh
Sum of electronic and thermal Free Energies -534.764064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0014 -69.7309 -56.6148 -3.5336 0.0021 0.0096

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