GENERAL INFO

Title: 000007298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4541
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: -271.385323148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4259 -1.2870 1.1746 1.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2267 -35.6745 -38.0600 3.5251 -1.1131 1.0370

JOB |

Energies

Energy Value Units
SCF Done: -271.385265509 Eh
Zero-point correction 0.141877 Eh
Thermal correction to Energy 0.148142 Eh
Thermal correction to Enthalpy 0.149087 Eh
Thermal correction to Gibbs Free Energy 0.111744 Eh
Sum of electronic and zero-point Energies -271.243389 Eh
Sum of electronic and thermal Energies -271.237123 Eh
Sum of electronic and thermal Enthalpies -271.236179 Eh
Sum of electronic and thermal Free Energies -271.273521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2003 -1.2135 1.3054 1.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8137 -37.0254 -38.1991 3.6546 -1.3039 1.0456

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