GENERAL INFO

Title: 000012248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 1
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: -270.177545702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9662 2.7897 0.5339 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0208 -38.5626 -37.5827 4.9598 0.7009 -0.5723

JOB |

Energies

Energy Value Units
SCF Done: -270.177559117 Eh
Zero-point correction 0.115112 Eh
Thermal correction to Energy 0.122600 Eh
Thermal correction to Enthalpy 0.123544 Eh
Thermal correction to Gibbs Free Energy 0.083606 Eh
Sum of electronic and zero-point Energies -270.062447 Eh
Sum of electronic and thermal Energies -270.054959 Eh
Sum of electronic and thermal Enthalpies -270.054015 Eh
Sum of electronic and thermal Free Energies -270.093953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9164 -2.8741 0.0012 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9221 -39.0896 -37.4267 5.0198 -0.0073 -0.0057

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