GENERAL INFO

Title: 000007288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4551
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: -271.391898991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.0440 -0.0003 3.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2486 -41.1554 -36.6816 0.0000 -0.0304 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -271.391899043 Eh
Zero-point correction 0.138034 Eh
Thermal correction to Energy 0.145258 Eh
Thermal correction to Enthalpy 0.146202 Eh
Thermal correction to Gibbs Free Energy 0.106736 Eh
Sum of electronic and zero-point Energies -271.253865 Eh
Sum of electronic and thermal Energies -271.246641 Eh
Sum of electronic and thermal Enthalpies -271.245697 Eh
Sum of electronic and thermal Free Energies -271.285163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0440 0.0000 3.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2486 -41.2410 -36.6815 0.0000 -0.0307 0.0001

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