GENERAL INFO

Title: 000093914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -462.095776706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 -1.4440 0.4433 1.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5673 -52.8836 -56.3807 -0.2952 1.9454 3.1748

JOB |

Energies

Energy Value Units
SCF Done: -462.095790108 Eh
Zero-point correction 0.195906 Eh
Thermal correction to Energy 0.208144 Eh
Thermal correction to Enthalpy 0.209089 Eh
Thermal correction to Gibbs Free Energy 0.157978 Eh
Sum of electronic and zero-point Energies -461.899884 Eh
Sum of electronic and thermal Energies -461.887646 Eh
Sum of electronic and thermal Enthalpies -461.886702 Eh
Sum of electronic and thermal Free Energies -461.937812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2940 -1.3718 -0.6003 1.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7454 -52.3683 -56.7819 0.0851 2.0441 -2.8943

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