GENERAL INFO

Title: 000139980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74055
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: -346.509298357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3803 2.8637 -1.4295 3.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7746 -44.2015 -39.5694 2.5483 4.1357 0.9256

JOB |

Energies

Energy Value Units
SCF Done: -346.509293253 Eh
Zero-point correction 0.145871 Eh
Thermal correction to Energy 0.152625 Eh
Thermal correction to Enthalpy 0.153569 Eh
Thermal correction to Gibbs Free Energy 0.114861 Eh
Sum of electronic and zero-point Energies -346.363422 Eh
Sum of electronic and thermal Energies -346.356669 Eh
Sum of electronic and thermal Enthalpies -346.355724 Eh
Sum of electronic and thermal Free Energies -346.394433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3165 2.8567 -1.4590 3.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6400 -44.3809 -39.6373 2.8701 4.1109 0.8998

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