GENERAL INFO

Title: 000015457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -346.469992771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3460 -0.0349 -0.0465 1.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0726 -42.1882 -45.0194 -6.4353 -0.3264 0.1260

JOB |

Energies

Energy Value Units
SCF Done: -346.469995369 Eh
Zero-point correction 0.142016 Eh
Thermal correction to Energy 0.151240 Eh
Thermal correction to Enthalpy 0.152184 Eh
Thermal correction to Gibbs Free Energy 0.106930 Eh
Sum of electronic and zero-point Energies -346.327980 Eh
Sum of electronic and thermal Energies -346.318756 Eh
Sum of electronic and thermal Enthalpies -346.317811 Eh
Sum of electronic and thermal Free Energies -346.363066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3457 0.0588 0.0255 1.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1580 -42.3837 -45.0234 6.3870 -0.0221 0.0369

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