GENERAL INFO

Title: 000020296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14951
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: -538.248763664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9953 4.8291 0.0069 4.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9972 -74.2851 -63.9822 2.5954 -0.0988 -0.0308

JOB |

Energies

Energy Value Units
SCF Done: -538.248763720 Eh
Zero-point correction 0.206886 Eh
Thermal correction to Energy 0.219306 Eh
Thermal correction to Enthalpy 0.220250 Eh
Thermal correction to Gibbs Free Energy 0.165550 Eh
Sum of electronic and zero-point Energies -538.041878 Eh
Sum of electronic and thermal Energies -538.029458 Eh
Sum of electronic and thermal Enthalpies -538.028514 Eh
Sum of electronic and thermal Free Energies -538.083213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9955 -4.8291 0.0056 4.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9983 -74.5949 -63.9819 -2.5602 0.1029 -0.0065

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