GENERAL INFO

Title: 000111290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -232.097081834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 -1.7441 0.3572 1.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2913 -30.9321 -32.9652 -2.6619 0.3140 -0.7706

JOB |

Energies

Energy Value Units
SCF Done: -232.097075643 Eh
Zero-point correction 0.109704 Eh
Thermal correction to Energy 0.116664 Eh
Thermal correction to Enthalpy 0.117608 Eh
Thermal correction to Gibbs Free Energy 0.078154 Eh
Sum of electronic and zero-point Energies -231.987371 Eh
Sum of electronic and thermal Energies -231.980412 Eh
Sum of electronic and thermal Enthalpies -231.979468 Eh
Sum of electronic and thermal Free Energies -232.018922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6347 1.7653 0.1338 1.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2229 -30.9201 -33.2606 2.4987 0.1894 -0.3240

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