GENERAL INFO

Title: 000111089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88658
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: -270.156342102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2180 -2.7234 -0.8533 3.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6390 -38.1376 -35.9332 6.9013 1.3095 0.4841

JOB |

Energies

Energy Value Units
SCF Done: -270.156343445 Eh
Zero-point correction 0.114519 Eh
Thermal correction to Energy 0.121982 Eh
Thermal correction to Enthalpy 0.122926 Eh
Thermal correction to Gibbs Free Energy 0.082425 Eh
Sum of electronic and zero-point Energies -270.041825 Eh
Sum of electronic and thermal Energies -270.034362 Eh
Sum of electronic and thermal Enthalpies -270.033418 Eh
Sum of electronic and thermal Free Energies -270.073918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1710 2.8704 0.1332 3.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3769 -37.7477 -36.5718 6.9061 1.0477 -1.5661

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