GENERAL INFO

Title: 000181583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 2
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: -346.502520078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9788 -0.5886 -0.4151 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5818 -42.6761 -39.9168 2.0956 -0.2703 1.9182

JOB |

Energies

Energy Value Units
SCF Done: -346.502516254 Eh
Zero-point correction 0.142964 Eh
Thermal correction to Energy 0.151570 Eh
Thermal correction to Enthalpy 0.152514 Eh
Thermal correction to Gibbs Free Energy 0.110197 Eh
Sum of electronic and zero-point Energies -346.359552 Eh
Sum of electronic and thermal Energies -346.350946 Eh
Sum of electronic and thermal Enthalpies -346.350002 Eh
Sum of electronic and thermal Free Energies -346.392319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8328 -0.2292 1.1467 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7919 -41.6711 -41.6438 -0.5814 -3.1693 -2.4052

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