GENERAL INFO

Title: 000243001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
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: -539.409306434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7318 -3.5972 0.4628 4.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0129 -67.7828 -70.3562 -7.2892 3.3265 -1.7464

JOB |

Energies

Energy Value Units
SCF Done: -539.409297546 Eh
Zero-point correction 0.230123 Eh
Thermal correction to Energy 0.244043 Eh
Thermal correction to Enthalpy 0.244987 Eh
Thermal correction to Gibbs Free Energy 0.187597 Eh
Sum of electronic and zero-point Energies -539.179174 Eh
Sum of electronic and thermal Energies -539.165255 Eh
Sum of electronic and thermal Enthalpies -539.164311 Eh
Sum of electronic and thermal Free Energies -539.221700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5953 -3.5480 -1.1363 4.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8834 -69.8553 -68.7855 6.4613 4.9105 2.2394

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