GENERAL INFO

Title: 000138655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71923
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: -271.347488163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2840 -0.2595 0.5272 2.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0960 -36.0790 -36.4953 2.8419 -1.2424 0.9977

JOB |

Energies

Energy Value Units
SCF Done: -271.347455538 Eh
Zero-point correction 0.139481 Eh
Thermal correction to Energy 0.146727 Eh
Thermal correction to Enthalpy 0.147671 Eh
Thermal correction to Gibbs Free Energy 0.108593 Eh
Sum of electronic and zero-point Energies -271.207974 Eh
Sum of electronic and thermal Energies -271.200728 Eh
Sum of electronic and thermal Enthalpies -271.199784 Eh
Sum of electronic and thermal Free Energies -271.238863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2400 0.2928 -0.6769 2.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7692 -36.1190 -36.7813 -2.8096 1.9446 1.1759

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