GENERAL INFO

Title: 000141281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -268.917534387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1895 3.2687 -0.0029 3.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4091 -38.6120 -35.2957 -4.7841 0.0187 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -268.917532671 Eh
Zero-point correction 0.090868 Eh
Thermal correction to Energy 0.097295 Eh
Thermal correction to Enthalpy 0.098240 Eh
Thermal correction to Gibbs Free Energy 0.060730 Eh
Sum of electronic and zero-point Energies -268.826664 Eh
Sum of electronic and thermal Energies -268.820237 Eh
Sum of electronic and thermal Enthalpies -268.819293 Eh
Sum of electronic and thermal Free Energies -268.856803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2888 -3.2308 0.0053 3.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4902 -38.9639 -35.2959 -4.0239 -0.0151 0.0453

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