GENERAL INFO

Title: 000006417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3663
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: -346.556143659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9873 1.4102 -0.0005 1.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1311 -47.2786 -42.5507 4.7794 0.0115 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -346.556133417 Eh
Zero-point correction 0.142752 Eh
Thermal correction to Energy 0.151359 Eh
Thermal correction to Enthalpy 0.152303 Eh
Thermal correction to Gibbs Free Energy 0.110014 Eh
Sum of electronic and zero-point Energies -346.413381 Eh
Sum of electronic and thermal Energies -346.404774 Eh
Sum of electronic and thermal Enthalpies -346.403830 Eh
Sum of electronic and thermal Free Energies -346.446119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8353 -1.5049 0.0007 1.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2878 -48.2974 -42.5506 -4.0280 0.0003 0.0001

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