GENERAL INFO

Title: 000012129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6626
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: -462.100541024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4613 2.6774 -0.6104 2.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4571 -62.2472 -56.1473 5.8008 3.7495 0.2612

JOB |

Energies

Energy Value Units
SCF Done: -462.100511687 Eh
Zero-point correction 0.197901 Eh
Thermal correction to Energy 0.209673 Eh
Thermal correction to Enthalpy 0.210617 Eh
Thermal correction to Gibbs Free Energy 0.159460 Eh
Sum of electronic and zero-point Energies -461.902611 Eh
Sum of electronic and thermal Energies -461.890839 Eh
Sum of electronic and thermal Enthalpies -461.889895 Eh
Sum of electronic and thermal Free Energies -461.941052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7972 -2.6024 -0.5902 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9376 -60.4405 -56.3200 6.8971 -3.6104 -0.6144

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