GENERAL INFO

Title: 000061138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45064
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: -345.330287800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 1.4388 0.1345 1.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0766 -48.3411 -40.4096 1.5121 -0.1170 1.5038

JOB |

Energies

Energy Value Units
SCF Done: -345.330296956 Eh
Zero-point correction 0.120388 Eh
Thermal correction to Energy 0.128460 Eh
Thermal correction to Enthalpy 0.129404 Eh
Thermal correction to Gibbs Free Energy 0.086489 Eh
Sum of electronic and zero-point Energies -345.209909 Eh
Sum of electronic and thermal Energies -345.201837 Eh
Sum of electronic and thermal Enthalpies -345.200893 Eh
Sum of electronic and thermal Free Energies -345.243808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0876 -1.4439 0.0726 1.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0599 -48.2437 -40.5514 1.4137 0.2402 -1.8040

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