GENERAL INFO

Title: 000062572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 3
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: -460.944508535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1611 -1.9689 1.2920 3.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6477 -58.0246 -54.6356 -5.1909 4.4190 1.9082

JOB |

Energies

Energy Value Units
SCF Done: -460.944520651 Eh
Zero-point correction 0.175382 Eh
Thermal correction to Energy 0.186350 Eh
Thermal correction to Enthalpy 0.187294 Eh
Thermal correction to Gibbs Free Energy 0.137978 Eh
Sum of electronic and zero-point Energies -460.769138 Eh
Sum of electronic and thermal Energies -460.758171 Eh
Sum of electronic and thermal Enthalpies -460.757227 Eh
Sum of electronic and thermal Free Energies -460.806543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2061 -2.2277 0.5444 3.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7183 -58.3952 -53.7602 -6.4248 1.8185 0.0513

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