GENERAL INFO

Title: 000100165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81725
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: -346.522768254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3383 2.8067 -0.4444 2.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2420 -37.4462 -42.7726 0.8610 2.4795 1.1460

JOB |

Energies

Energy Value Units
SCF Done: -346.522764909 Eh
Zero-point correction 0.145252 Eh
Thermal correction to Energy 0.152765 Eh
Thermal correction to Enthalpy 0.153709 Eh
Thermal correction to Gibbs Free Energy 0.112218 Eh
Sum of electronic and zero-point Energies -346.377512 Eh
Sum of electronic and thermal Energies -346.370000 Eh
Sum of electronic and thermal Enthalpies -346.369056 Eh
Sum of electronic and thermal Free Energies -346.410547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3083 -2.8124 0.4299 2.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2937 -37.6106 -42.6916 -0.9267 -2.4341 1.1824

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