GENERAL INFO

Title: 000136710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69375
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: -271.357446154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5816 1.9253 1.2678 2.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4533 -37.6437 -39.4384 -0.2174 0.3205 0.5861

JOB |

Energies

Energy Value Units
SCF Done: -271.357441081 Eh
Zero-point correction 0.138214 Eh
Thermal correction to Energy 0.145980 Eh
Thermal correction to Enthalpy 0.146924 Eh
Thermal correction to Gibbs Free Energy 0.106368 Eh
Sum of electronic and zero-point Energies -271.219227 Eh
Sum of electronic and thermal Energies -271.211461 Eh
Sum of electronic and thermal Enthalpies -271.210517 Eh
Sum of electronic and thermal Free Energies -271.251073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7632 2.2032 0.4649 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5890 -37.3653 -39.6474 -0.4250 0.4192 -0.4389

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