GENERAL INFO

Title: 000288022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O3
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: -538.244233972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7091 -1.5091 -0.7849 1.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2663 -74.7964 -64.7901 -16.0907 -0.3486 1.4955

JOB |

Energies

Energy Value Units
SCF Done: -538.244247397 Eh
Zero-point correction 0.207258 Eh
Thermal correction to Energy 0.221244 Eh
Thermal correction to Enthalpy 0.222188 Eh
Thermal correction to Gibbs Free Energy 0.163246 Eh
Sum of electronic and zero-point Energies -538.036989 Eh
Sum of electronic and thermal Energies -538.023003 Eh
Sum of electronic and thermal Enthalpies -538.022059 Eh
Sum of electronic and thermal Free Energies -538.081001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6875 1.4450 0.9143 1.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8841 -75.4242 -64.5380 15.8184 1.7112 0.5936

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