GENERAL INFO

Title: 000095630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -536.069083357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 -2.0318 0.2591 2.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9269 -66.1275 -65.0713 -3.4161 1.6650 1.1106

JOB |

Energies

Energy Value Units
SCF Done: -536.069079594 Eh
Zero-point correction 0.178953 Eh
Thermal correction to Energy 0.191430 Eh
Thermal correction to Enthalpy 0.192374 Eh
Thermal correction to Gibbs Free Energy 0.138629 Eh
Sum of electronic and zero-point Energies -535.890127 Eh
Sum of electronic and thermal Energies -535.877649 Eh
Sum of electronic and thermal Enthalpies -535.876705 Eh
Sum of electronic and thermal Free Energies -535.930451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7032 2.0030 0.4305 2.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8394 -62.8171 -65.4965 -3.9554 -1.1122 -1.1539

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