GENERAL INFO

Title: 000024509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 2
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: -347.688255806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 -1.2243 0.2190 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4961 -42.7351 -46.0858 -1.6122 -3.7728 0.5902

JOB |

Energies

Energy Value Units
SCF Done: -347.688259397 Eh
Zero-point correction 0.164650 Eh
Thermal correction to Energy 0.174243 Eh
Thermal correction to Enthalpy 0.175187 Eh
Thermal correction to Gibbs Free Energy 0.129943 Eh
Sum of electronic and zero-point Energies -347.523610 Eh
Sum of electronic and thermal Energies -347.514017 Eh
Sum of electronic and thermal Enthalpies -347.513072 Eh
Sum of electronic and thermal Free Energies -347.558316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 1.2167 -0.2578 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7137 -42.8787 -45.9169 1.8049 3.9467 0.5550

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