GENERAL INFO

Title: 000083697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55236
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: -460.940825644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4265 -2.0930 1.3040 2.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8483 -56.2270 -56.4515 4.4478 -0.2857 1.0861

JOB |

Energies

Energy Value Units
SCF Done: -460.940792607 Eh
Zero-point correction 0.175127 Eh
Thermal correction to Energy 0.186066 Eh
Thermal correction to Enthalpy 0.187010 Eh
Thermal correction to Gibbs Free Energy 0.137845 Eh
Sum of electronic and zero-point Energies -460.765666 Eh
Sum of electronic and thermal Energies -460.754726 Eh
Sum of electronic and thermal Enthalpies -460.753782 Eh
Sum of electronic and thermal Free Energies -460.802948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5158 -2.1495 -1.1735 2.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2854 -56.9977 -56.0533 -4.3392 -0.1535 -0.7476

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