GENERAL INFO

Title: 000074976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41698
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: -536.054139978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3477 -3.2764 1.4382 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4266 -63.3916 -57.0274 5.7391 9.2213 -1.3484

JOB |

Energies

Energy Value Units
SCF Done: -536.054140977 Eh
Zero-point correction 0.178736 Eh
Thermal correction to Energy 0.190778 Eh
Thermal correction to Enthalpy 0.191722 Eh
Thermal correction to Gibbs Free Energy 0.138187 Eh
Sum of electronic and zero-point Energies -535.875405 Eh
Sum of electronic and thermal Energies -535.863363 Eh
Sum of electronic and thermal Enthalpies -535.862419 Eh
Sum of electronic and thermal Free Energies -535.915954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 -3.2662 1.4580 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2433 -63.6587 -57.1107 6.0612 9.0967 -1.2972

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