GENERAL INFO

Title: 000011039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6196
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: -346.544164290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2997 -1.2259 -1.1036 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8309 -44.9922 -45.8578 0.2390 -0.1192 -3.3272

JOB |

Energies

Energy Value Units
SCF Done: -346.544160177 Eh
Zero-point correction 0.142991 Eh
Thermal correction to Energy 0.152037 Eh
Thermal correction to Enthalpy 0.152981 Eh
Thermal correction to Gibbs Free Energy 0.108153 Eh
Sum of electronic and zero-point Energies -346.401169 Eh
Sum of electronic and thermal Energies -346.392124 Eh
Sum of electronic and thermal Enthalpies -346.391179 Eh
Sum of electronic and thermal Free Energies -346.436007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 1.2801 -1.0463 1.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8226 -45.4264 -45.4582 -0.1144 -0.0692 3.3296

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