GENERAL INFO

Title: 000280190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174845
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: -538.254937063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5806 -4.0398 -0.4390 4.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0614 -73.9096 -67.0199 0.6595 -3.0299 -2.1176

JOB |

Energies

Energy Value Units
SCF Done: -538.254906292 Eh
Zero-point correction 0.207915 Eh
Thermal correction to Energy 0.221443 Eh
Thermal correction to Enthalpy 0.222387 Eh
Thermal correction to Gibbs Free Energy 0.164013 Eh
Sum of electronic and zero-point Energies -538.046992 Eh
Sum of electronic and thermal Energies -538.033463 Eh
Sum of electronic and thermal Enthalpies -538.032519 Eh
Sum of electronic and thermal Free Energies -538.090893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5400 -4.0591 0.2863 4.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2182 -74.6913 -66.4166 0.0246 -3.1783 -0.6911

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