GENERAL INFO

Title: 000012247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1
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: -271.358516455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6570 -0.8771 -1.1021 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5135 -37.0158 -39.4759 1.2437 -1.3834 -1.4895

JOB |

Energies

Energy Value Units
SCF Done: -271.358517051 Eh
Zero-point correction 0.138060 Eh
Thermal correction to Energy 0.145813 Eh
Thermal correction to Enthalpy 0.146757 Eh
Thermal correction to Gibbs Free Energy 0.106461 Eh
Sum of electronic and zero-point Energies -271.220457 Eh
Sum of electronic and thermal Energies -271.212704 Eh
Sum of electronic and thermal Enthalpies -271.211760 Eh
Sum of electronic and thermal Free Energies -271.252056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6428 -0.9191 -1.0891 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8301 -37.1312 -39.3686 1.2655 -1.3622 -1.5779

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