GENERAL INFO

Title: 000152968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98481
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: -460.941765412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3476 -0.9254 -0.5058 3.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5030 -52.9036 -51.8261 -6.3265 -3.0168 -2.3649

JOB |

Energies

Energy Value Units
SCF Done: -460.941746411 Eh
Zero-point correction 0.175059 Eh
Thermal correction to Energy 0.186124 Eh
Thermal correction to Enthalpy 0.187068 Eh
Thermal correction to Gibbs Free Energy 0.138066 Eh
Sum of electronic and zero-point Energies -460.766688 Eh
Sum of electronic and thermal Energies -460.755622 Eh
Sum of electronic and thermal Enthalpies -460.754678 Eh
Sum of electronic and thermal Free Energies -460.803680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4651 0.2074 -0.5167 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5551 -50.0905 -52.5627 -3.9754 4.5085 1.2642

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