GENERAL INFO

Title: 000138889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71716
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: -346.512995594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1894 1.5603 1.6147 3.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1877 -41.0881 -48.2974 3.0186 5.9316 -3.3622

JOB |

Energies

Energy Value Units
SCF Done: -346.512988909 Eh
Zero-point correction 0.142500 Eh
Thermal correction to Energy 0.151424 Eh
Thermal correction to Enthalpy 0.152368 Eh
Thermal correction to Gibbs Free Energy 0.108094 Eh
Sum of electronic and zero-point Energies -346.370489 Eh
Sum of electronic and thermal Energies -346.361565 Eh
Sum of electronic and thermal Enthalpies -346.360620 Eh
Sum of electronic and thermal Free Energies -346.404895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4524 0.0381 -1.9546 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1659 -41.5570 -45.2828 3.3912 -6.8961 2.5413

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