GENERAL INFO

Title: 000079065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51700
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: -538.246389974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7410 -0.6055 1.4268 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6726 -65.5727 -66.9465 2.9661 -0.3057 -3.7130

JOB |

Energies

Energy Value Units
SCF Done: -538.246375824 Eh
Zero-point correction 0.207357 Eh
Thermal correction to Energy 0.220112 Eh
Thermal correction to Enthalpy 0.221056 Eh
Thermal correction to Gibbs Free Energy 0.167783 Eh
Sum of electronic and zero-point Energies -538.039018 Eh
Sum of electronic and thermal Energies -538.026264 Eh
Sum of electronic and thermal Enthalpies -538.025320 Eh
Sum of electronic and thermal Free Energies -538.078593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8631 -0.4903 -1.1106 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5968 -61.7709 -70.3729 -0.6139 0.3934 0.8726

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