GENERAL INFO

Title: 000010024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -347.707116466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.4072 -0.0058 0.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9889 -41.8126 -45.5675 -0.0613 5.1497 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -347.707104732 Eh
Zero-point correction 0.165844 Eh
Thermal correction to Energy 0.175161 Eh
Thermal correction to Enthalpy 0.176105 Eh
Thermal correction to Gibbs Free Energy 0.130916 Eh
Sum of electronic and zero-point Energies -347.541261 Eh
Sum of electronic and thermal Energies -347.531944 Eh
Sum of electronic and thermal Enthalpies -347.530999 Eh
Sum of electronic and thermal Free Energies -347.576188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.4072 0.0004 0.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7602 -41.8605 -45.7970 -0.0040 5.0647 0.0011

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