GENERAL INFO

Title: 000099873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63146
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: -345.328847499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3286 -1.1141 -0.6018 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1930 -45.4368 -42.0452 2.1807 -0.2403 -2.2951

JOB |

Energies

Energy Value Units
SCF Done: -345.328838384 Eh
Zero-point correction 0.121503 Eh
Thermal correction to Energy 0.128977 Eh
Thermal correction to Enthalpy 0.129921 Eh
Thermal correction to Gibbs Free Energy 0.089710 Eh
Sum of electronic and zero-point Energies -345.207335 Eh
Sum of electronic and thermal Energies -345.199861 Eh
Sum of electronic and thermal Enthalpies -345.198917 Eh
Sum of electronic and thermal Free Energies -345.239128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3276 -1.0771 0.6676 1.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2823 -45.2367 -42.3040 -2.2705 -0.1253 2.4996

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