GENERAL INFO

Title: 000023743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15860
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: -346.536104739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5205 -0.2218 -0.7728 0.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2096 -46.5257 -41.5127 -1.2634 -0.5157 2.9263

JOB |

Energies

Energy Value Units
SCF Done: -346.536129229 Eh
Zero-point correction 0.145239 Eh
Thermal correction to Energy 0.152670 Eh
Thermal correction to Enthalpy 0.153614 Eh
Thermal correction to Gibbs Free Energy 0.114186 Eh
Sum of electronic and zero-point Energies -346.390890 Eh
Sum of electronic and thermal Energies -346.383459 Eh
Sum of electronic and thermal Enthalpies -346.382515 Eh
Sum of electronic and thermal Free Energies -346.421943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4804 -0.2085 -0.8019 0.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1939 -46.6023 -41.4767 -0.9395 -0.7763 2.9299

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