GENERAL INFO

Title: 000015306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12542
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: -271.354420806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2964 -1.5594 0.8968 1.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3863 -41.0556 -36.9007 3.1820 -2.4661 0.4039

JOB |

Energies

Energy Value Units
SCF Done: -271.354423229 Eh
Zero-point correction 0.138271 Eh
Thermal correction to Energy 0.146236 Eh
Thermal correction to Enthalpy 0.147180 Eh
Thermal correction to Gibbs Free Energy 0.105966 Eh
Sum of electronic and zero-point Energies -271.216153 Eh
Sum of electronic and thermal Energies -271.208188 Eh
Sum of electronic and thermal Enthalpies -271.207243 Eh
Sum of electronic and thermal Free Energies -271.248458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3463 -1.5078 0.9647 1.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2676 -41.2029 -36.7684 2.4868 -2.7075 0.5637

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