GENERAL INFO

Title: 000013588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9921
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: -268.983808360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2563 0.2568 0.0003 4.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3855 -31.7189 -35.3878 -0.1167 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -268.983809898 Eh
Zero-point correction 0.095816 Eh
Thermal correction to Energy 0.101051 Eh
Thermal correction to Enthalpy 0.101995 Eh
Thermal correction to Gibbs Free Energy 0.067134 Eh
Sum of electronic and zero-point Energies -268.887994 Eh
Sum of electronic and thermal Energies -268.882759 Eh
Sum of electronic and thermal Enthalpies -268.881815 Eh
Sum of electronic and thermal Free Energies -268.916676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2605 -0.1724 0.0003 4.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5306 -31.7425 -35.3879 -0.1161 -0.0006 0.0002

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