GENERAL INFO

Title: 000006658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3461
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: -345.325740761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 -1.9189 0.0002 1.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0890 -45.8183 -42.6814 2.0681 0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -345.325742165 Eh
Zero-point correction 0.119946 Eh
Thermal correction to Energy 0.128316 Eh
Thermal correction to Enthalpy 0.129260 Eh
Thermal correction to Gibbs Free Energy 0.086771 Eh
Sum of electronic and zero-point Energies -345.205796 Eh
Sum of electronic and thermal Energies -345.197426 Eh
Sum of electronic and thermal Enthalpies -345.196482 Eh
Sum of electronic and thermal Free Energies -345.238971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 1.9188 0.0002 1.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1356 -45.9827 -42.6814 2.1258 -0.0001 -0.0005

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