GENERAL INFO

Title: 000015145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12668
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: -270.169346004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6804 0.9877 -0.0466 1.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8273 -37.9329 -37.2996 -1.4654 -0.0762 0.1045

JOB |

Energies

Energy Value Units
SCF Done: -270.169349484 Eh
Zero-point correction 0.117985 Eh
Thermal correction to Energy 0.124295 Eh
Thermal correction to Enthalpy 0.125239 Eh
Thermal correction to Gibbs Free Energy 0.087676 Eh
Sum of electronic and zero-point Energies -270.051364 Eh
Sum of electronic and thermal Energies -270.045054 Eh
Sum of electronic and thermal Enthalpies -270.044110 Eh
Sum of electronic and thermal Free Energies -270.081674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6762 0.9882 0.0828 1.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7951 -37.9404 -37.3121 1.4240 -0.0069 -0.1507

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