GENERAL INFO

Title: 000013566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -230.854718049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5442 0.8634 -1.6022 2.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5317 -28.0230 -31.1590 -1.1996 2.6910 2.2030

JOB |

Energies

Energy Value Units
SCF Done: -230.854718593 Eh
Zero-point correction 0.086981 Eh
Thermal correction to Energy 0.093212 Eh
Thermal correction to Enthalpy 0.094156 Eh
Thermal correction to Gibbs Free Energy 0.057719 Eh
Sum of electronic and zero-point Energies -230.767738 Eh
Sum of electronic and thermal Energies -230.761507 Eh
Sum of electronic and thermal Enthalpies -230.760563 Eh
Sum of electronic and thermal Free Energies -230.796999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5171 0.8545 1.6326 2.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1956 -27.9876 -31.1350 1.0422 2.4919 -2.1630

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