GENERAL INFO

Title: 000069815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49630
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: -271.351276755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4643 1.6121 -0.1965 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3780 -36.5655 -39.7493 1.4458 -0.2716 -0.3254

JOB |

Energies

Energy Value Units
SCF Done: -271.351282684 Eh
Zero-point correction 0.138249 Eh
Thermal correction to Energy 0.146246 Eh
Thermal correction to Enthalpy 0.147190 Eh
Thermal correction to Gibbs Free Energy 0.105538 Eh
Sum of electronic and zero-point Energies -271.213033 Eh
Sum of electronic and thermal Energies -271.205037 Eh
Sum of electronic and thermal Enthalpies -271.204093 Eh
Sum of electronic and thermal Free Energies -271.245744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4745 1.6147 -0.0062 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6792 -36.6264 -39.7803 1.6740 -0.0347 -0.0512

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