GENERAL INFO

Title: 000011576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7103
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: -538.244113246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 -3.0959 -0.1392 3.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6114 -67.1510 -73.1564 -8.6484 -0.3026 -1.8104

JOB |

Energies

Energy Value Units
SCF Done: -538.244128239 Eh
Zero-point correction 0.207500 Eh
Thermal correction to Energy 0.221251 Eh
Thermal correction to Enthalpy 0.222195 Eh
Thermal correction to Gibbs Free Energy 0.164575 Eh
Sum of electronic and zero-point Energies -538.036629 Eh
Sum of electronic and thermal Energies -538.022878 Eh
Sum of electronic and thermal Enthalpies -538.021933 Eh
Sum of electronic and thermal Free Energies -538.079553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3858 -0.6736 -3.0100 3.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6851 -73.4601 -68.6552 1.9296 8.2061 -0.5922

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