GENERAL INFO

Title: 000010336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7678
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: -270.172919496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2349 0.4231 -0.0019 4.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2222 -33.2753 -37.3582 0.5445 0.0047 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -270.172919661 Eh
Zero-point correction 0.115191 Eh
Thermal correction to Energy 0.122641 Eh
Thermal correction to Enthalpy 0.123585 Eh
Thermal correction to Gibbs Free Energy 0.083443 Eh
Sum of electronic and zero-point Energies -270.057728 Eh
Sum of electronic and thermal Energies -270.050279 Eh
Sum of electronic and thermal Enthalpies -270.049335 Eh
Sum of electronic and thermal Free Energies -270.089476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2384 -0.3857 -0.0015 4.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7948 -33.2522 -37.3582 0.7893 -0.0053 -0.0004

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