GENERAL INFO

Title: 000081583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52896
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: -538.245145841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1532 1.7527 -0.0685 1.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9576 -65.3423 -73.8747 3.8713 -0.2423 -5.1010

JOB |

Energies

Energy Value Units
SCF Done: -538.245136284 Eh
Zero-point correction 0.207754 Eh
Thermal correction to Energy 0.221366 Eh
Thermal correction to Enthalpy 0.222310 Eh
Thermal correction to Gibbs Free Energy 0.165280 Eh
Sum of electronic and zero-point Energies -538.037382 Eh
Sum of electronic and thermal Energies -538.023771 Eh
Sum of electronic and thermal Enthalpies -538.022826 Eh
Sum of electronic and thermal Free Energies -538.079856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1957 0.6961 1.6054 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2474 -76.1008 -64.1121 -3.0609 -3.6580 0.0484

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