GENERAL INFO

Title: 000014066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 2
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: -346.524722207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5854 -2.6490 0.6295 3.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3811 -44.4525 -41.7397 -7.5517 -5.8903 0.3106

JOB |

Energies

Energy Value Units
SCF Done: -346.524729535 Eh
Zero-point correction 0.142545 Eh
Thermal correction to Energy 0.151608 Eh
Thermal correction to Enthalpy 0.152553 Eh
Thermal correction to Gibbs Free Energy 0.107897 Eh
Sum of electronic and zero-point Energies -346.382185 Eh
Sum of electronic and thermal Energies -346.373121 Eh
Sum of electronic and thermal Enthalpies -346.372177 Eh
Sum of electronic and thermal Free Energies -346.416832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6455 -2.5025 -0.9781 3.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0312 -44.7694 -41.8847 8.5159 -4.6892 -0.9220

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