GENERAL INFO

Title: 000077603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 2
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: -345.283725002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2913 -0.0448 0.4597 1.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1783 -49.6181 -39.1053 -0.0431 1.3252 -1.7159

JOB |

Energies

Energy Value Units
SCF Done: -345.283728068 Eh
Zero-point correction 0.121915 Eh
Thermal correction to Energy 0.128985 Eh
Thermal correction to Enthalpy 0.129930 Eh
Thermal correction to Gibbs Free Energy 0.089778 Eh
Sum of electronic and zero-point Energies -345.161813 Eh
Sum of electronic and thermal Energies -345.154743 Eh
Sum of electronic and thermal Enthalpies -345.153798 Eh
Sum of electronic and thermal Free Energies -345.193950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2971 0.0574 0.4413 1.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2511 -49.4761 -39.2836 -0.0595 -1.2166 2.0977

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