GENERAL INFO

Title: 000011173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7415
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: -271.358927309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2672 1.2879 -1.4957 1.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2974 -36.9876 -40.2113 -2.9561 4.1468 0.5488

JOB |

Energies

Energy Value Units
SCF Done: -271.358926583 Eh
Zero-point correction 0.137687 Eh
Thermal correction to Energy 0.145860 Eh
Thermal correction to Enthalpy 0.146804 Eh
Thermal correction to Gibbs Free Energy 0.105241 Eh
Sum of electronic and zero-point Energies -271.221239 Eh
Sum of electronic and thermal Energies -271.213067 Eh
Sum of electronic and thermal Enthalpies -271.212123 Eh
Sum of electronic and thermal Free Energies -271.253686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2347 1.3284 1.4655 1.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1230 -37.1711 -40.2586 2.9722 3.9176 -0.7495

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