GENERAL INFO

Title: 000012284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6485
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: -534.917274110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4870 -0.1534 -1.5290 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6490 -53.0237 -61.4705 -0.4733 0.2860 -1.7379

JOB |

Energies

Energy Value Units
SCF Done: -534.917294451 Eh
Zero-point correction 0.157666 Eh
Thermal correction to Energy 0.168799 Eh
Thermal correction to Enthalpy 0.169743 Eh
Thermal correction to Gibbs Free Energy 0.118847 Eh
Sum of electronic and zero-point Energies -534.759629 Eh
Sum of electronic and thermal Energies -534.748496 Eh
Sum of electronic and thermal Enthalpies -534.747551 Eh
Sum of electronic and thermal Free Energies -534.798448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5406 0.2012 -1.4690 2.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5550 -53.1625 -61.3378 -0.5088 -0.4925 2.0472

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