GENERAL INFO

Title: 000015538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11417
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: -538.253919588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0425 0.4619 2.0058 2.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9413 -70.3019 -71.8986 0.9031 6.9769 -7.7717

JOB |

Energies

Energy Value Units
SCF Done: -538.253963609 Eh
Zero-point correction 0.206481 Eh
Thermal correction to Energy 0.220001 Eh
Thermal correction to Enthalpy 0.220946 Eh
Thermal correction to Gibbs Free Energy 0.165894 Eh
Sum of electronic and zero-point Energies -538.047483 Eh
Sum of electronic and thermal Energies -538.033962 Eh
Sum of electronic and thermal Enthalpies -538.033018 Eh
Sum of electronic and thermal Free Energies -538.088070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2989 -1.2601 -1.2391 2.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3834 -75.1029 -64.1938 -8.1308 -4.9727 -0.5999

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