GENERAL INFO

Title: 000034741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26945
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: -346.519252851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6212 2.8779 -1.3431 3.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1595 -41.3817 -42.9105 -0.0626 3.0727 0.9976

JOB |

Energies

Energy Value Units
SCF Done: -346.519272774 Eh
Zero-point correction 0.145175 Eh
Thermal correction to Energy 0.152655 Eh
Thermal correction to Enthalpy 0.153600 Eh
Thermal correction to Gibbs Free Energy 0.113671 Eh
Sum of electronic and zero-point Energies -346.374098 Eh
Sum of electronic and thermal Energies -346.366617 Eh
Sum of electronic and thermal Enthalpies -346.365673 Eh
Sum of electronic and thermal Free Energies -346.405602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6040 -2.7364 1.6184 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1947 -41.3217 -43.2171 -0.1729 -3.0644 1.0334

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