GENERAL INFO

Title: 000012993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10369
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: -270.165885350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6569 -0.3731 -0.8836 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0289 -37.4471 -34.2292 -0.0325 -2.4474 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -270.165874528 Eh
Zero-point correction 0.115722 Eh
Thermal correction to Energy 0.122942 Eh
Thermal correction to Enthalpy 0.123886 Eh
Thermal correction to Gibbs Free Energy 0.084322 Eh
Sum of electronic and zero-point Energies -270.050152 Eh
Sum of electronic and thermal Energies -270.042933 Eh
Sum of electronic and thermal Enthalpies -270.041989 Eh
Sum of electronic and thermal Free Energies -270.081552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6328 -0.5596 -0.9117 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7430 -34.7039 -36.9821 1.8655 1.6205 1.3564

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