GENERAL INFO

Title: 000022615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19002
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: -271.358342528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 -0.0314 -2.3288 2.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9231 -36.9857 -41.1361 -0.0620 -1.3934 -0.0554

JOB |

Energies

Energy Value Units
SCF Done: -271.358340257 Eh
Zero-point correction 0.139454 Eh
Thermal correction to Energy 0.146457 Eh
Thermal correction to Enthalpy 0.147401 Eh
Thermal correction to Gibbs Free Energy 0.108898 Eh
Sum of electronic and zero-point Energies -271.218886 Eh
Sum of electronic and thermal Energies -271.211883 Eh
Sum of electronic and thermal Enthalpies -271.210939 Eh
Sum of electronic and thermal Free Energies -271.249442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1449 0.0150 2.3286 2.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9398 -36.9861 -41.1893 -0.0052 -1.4919 -0.0301

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