GENERAL INFO

Title: 000009244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8167
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: -270.151703803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6456 0.0001 -2.0200 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2128 -33.6908 -36.9873 -0.0002 3.2637 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -270.151701660 Eh
Zero-point correction 0.119341 Eh
Thermal correction to Energy 0.124508 Eh
Thermal correction to Enthalpy 0.125452 Eh
Thermal correction to Gibbs Free Energy 0.091081 Eh
Sum of electronic and zero-point Energies -270.032361 Eh
Sum of electronic and thermal Energies -270.027193 Eh
Sum of electronic and thermal Enthalpies -270.026249 Eh
Sum of electronic and thermal Free Energies -270.060621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 0.0000 -2.1006 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0461 -33.6907 -37.4004 0.0000 3.4514 0.0000

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