GENERAL INFO

Title: 000184824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -538.229992703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2543 -1.3794 1.1082 2.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6328 -61.4022 -64.2902 -3.0410 -10.2221 1.8620

JOB |

Energies

Energy Value Units
SCF Done: -538.229965479 Eh
Zero-point correction 0.210980 Eh
Thermal correction to Energy 0.222742 Eh
Thermal correction to Enthalpy 0.223686 Eh
Thermal correction to Gibbs Free Energy 0.173509 Eh
Sum of electronic and zero-point Energies -538.018985 Eh
Sum of electronic and thermal Energies -538.007224 Eh
Sum of electronic and thermal Enthalpies -538.006280 Eh
Sum of electronic and thermal Free Energies -538.056456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2629 1.4390 -1.0107 2.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8444 -61.6542 -64.2556 2.6701 10.5766 1.9836

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