GENERAL INFO

Title: 000151237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -270.139952006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0008 0.4858 1.7283 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0554 -38.4931 -33.7926 -1.6682 -6.0168 -4.1859

JOB |

Energies

Energy Value Units
SCF Done: -270.139932166 Eh
Zero-point correction 0.115459 Eh
Thermal correction to Energy 0.122803 Eh
Thermal correction to Enthalpy 0.123747 Eh
Thermal correction to Gibbs Free Energy 0.084083 Eh
Sum of electronic and zero-point Energies -270.024473 Eh
Sum of electronic and thermal Energies -270.017129 Eh
Sum of electronic and thermal Enthalpies -270.016185 Eh
Sum of electronic and thermal Free Energies -270.055849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9831 1.3446 1.2042 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7498 -31.4406 -40.9704 4.5779 4.0102 -0.7824

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