GENERAL INFO

Title: 000012180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6583
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: -346.543559443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2785 -1.5755 -0.0042 1.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8153 -48.6997 -41.9055 -0.6751 0.0136 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -346.543559854 Eh
Zero-point correction 0.143096 Eh
Thermal correction to Energy 0.152169 Eh
Thermal correction to Enthalpy 0.153113 Eh
Thermal correction to Gibbs Free Energy 0.107541 Eh
Sum of electronic and zero-point Energies -346.400463 Eh
Sum of electronic and thermal Energies -346.391391 Eh
Sum of electronic and thermal Enthalpies -346.390447 Eh
Sum of electronic and thermal Free Energies -346.436019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2678 -1.5774 -0.0012 1.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8160 -48.7468 -41.9056 0.7914 0.0114 -0.0253

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