GENERAL INFO

Title: 000094168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61942
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: -536.045609753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2700 -0.4652 -0.1651 5.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1126 -66.9153 -57.1034 -1.8825 -0.6445 -4.4555

JOB |

Energies

Energy Value Units
SCF Done: -536.045604426 Eh
Zero-point correction 0.178064 Eh
Thermal correction to Energy 0.190355 Eh
Thermal correction to Enthalpy 0.191299 Eh
Thermal correction to Gibbs Free Energy 0.139541 Eh
Sum of electronic and zero-point Energies -535.867540 Eh
Sum of electronic and thermal Energies -535.855249 Eh
Sum of electronic and thermal Enthalpies -535.854305 Eh
Sum of electronic and thermal Free Energies -535.906063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2500 -0.6653 -0.1026 5.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8149 -66.7639 -57.1801 -1.4713 -0.7348 -4.5314

Report data Creative Commons License
This HTML file Creative Commons License