GENERAL INFO

Title: 000012597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10775
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: -534.845882740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -0.1868 -1.7681 3.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6281 -65.1790 -55.6367 -6.6421 -4.4708 3.3182

JOB |

Energies

Energy Value Units
SCF Done: -534.845910384 Eh
Zero-point correction 0.160674 Eh
Thermal correction to Energy 0.169832 Eh
Thermal correction to Enthalpy 0.170777 Eh
Thermal correction to Gibbs Free Energy 0.126519 Eh
Sum of electronic and zero-point Energies -534.685237 Eh
Sum of electronic and thermal Energies -534.676078 Eh
Sum of electronic and thermal Enthalpies -534.675134 Eh
Sum of electronic and thermal Free Energies -534.719392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6264 -0.1865 1.7281 3.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4788 -65.1898 -55.5649 6.6495 -4.6871 -3.2120

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