GENERAL INFO

Title: 000136920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69194
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: -345.299779535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7670 -0.0002 0.0002 5.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9684 -43.7007 -39.6771 0.0002 0.0002 0.0619

JOB |

Energies

Energy Value Units
SCF Done: -345.299779407 Eh
Zero-point correction 0.117565 Eh
Thermal correction to Energy 0.124564 Eh
Thermal correction to Enthalpy 0.125508 Eh
Thermal correction to Gibbs Free Energy 0.086791 Eh
Sum of electronic and zero-point Energies -345.182214 Eh
Sum of electronic and thermal Energies -345.175216 Eh
Sum of electronic and thermal Enthalpies -345.174272 Eh
Sum of electronic and thermal Free Energies -345.212988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7670 0.0000 0.0003 5.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7914 -43.7017 -39.6762 0.0000 0.0000 -0.0014

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