GENERAL INFO

Title: 000022811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16447
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: -345.241251421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6513 -3.4727 1.9375 4.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4835 -43.3349 -39.8581 -1.9906 -2.6865 2.9777

JOB |

Energies

Energy Value Units
SCF Done: -345.241227721 Eh
Zero-point correction 0.120219 Eh
Thermal correction to Energy 0.127565 Eh
Thermal correction to Enthalpy 0.128510 Eh
Thermal correction to Gibbs Free Energy 0.088879 Eh
Sum of electronic and zero-point Energies -345.121009 Eh
Sum of electronic and thermal Energies -345.113662 Eh
Sum of electronic and thermal Enthalpies -345.112718 Eh
Sum of electronic and thermal Free Energies -345.152349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 3.4474 2.0662 4.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6821 -42.9628 -40.2387 -2.1852 2.4064 -3.3220

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