GENERAL INFO

Title: 000220808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O4
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: -536.055725418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0404 -0.5716 1.3043 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0538 -59.8127 -61.3095 8.1204 4.7599 -0.0298

JOB |

Energies

Energy Value Units
SCF Done: -536.055741785 Eh
Zero-point correction 0.179144 Eh
Thermal correction to Energy 0.191634 Eh
Thermal correction to Enthalpy 0.192578 Eh
Thermal correction to Gibbs Free Energy 0.138312 Eh
Sum of electronic and zero-point Energies -535.876598 Eh
Sum of electronic and thermal Energies -535.864108 Eh
Sum of electronic and thermal Enthalpies -535.863163 Eh
Sum of electronic and thermal Free Energies -535.917430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0293 0.9246 1.1133 3.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7854 -60.5728 -59.6978 6.9657 -5.1988 -1.0016

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