GENERAL INFO

Title: 000089213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -539.430265571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2012 -0.3483 -0.8300 0.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8623 -61.3036 -72.6398 -4.9185 2.7916 3.0521

JOB |

Energies

Energy Value Units
SCF Done: -539.430291818 Eh
Zero-point correction 0.230635 Eh
Thermal correction to Energy 0.244871 Eh
Thermal correction to Enthalpy 0.245815 Eh
Thermal correction to Gibbs Free Energy 0.187628 Eh
Sum of electronic and zero-point Energies -539.199657 Eh
Sum of electronic and thermal Energies -539.185421 Eh
Sum of electronic and thermal Enthalpies -539.184477 Eh
Sum of electronic and thermal Free Energies -539.242664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1944 0.3879 -0.8139 0.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1399 -62.1038 -73.5148 -3.4927 -1.3282 -2.8528

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