GENERAL INFO

Title: 000076209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47427
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: -346.520194892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0811 -0.0006 0.0005 1.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7073 -46.6158 -44.1695 0.0003 -0.0003 -3.4298

JOB |

Energies

Energy Value Units
SCF Done: -346.520194192 Eh
Zero-point correction 0.144049 Eh
Thermal correction to Energy 0.151783 Eh
Thermal correction to Enthalpy 0.152727 Eh
Thermal correction to Gibbs Free Energy 0.112272 Eh
Sum of electronic and zero-point Energies -346.376145 Eh
Sum of electronic and thermal Energies -346.368411 Eh
Sum of electronic and thermal Enthalpies -346.367467 Eh
Sum of electronic and thermal Free Energies -346.407922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0811 0.0009 -0.0001 1.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6561 -42.6992 -48.0859 0.0003 0.0003 -2.4505

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