GENERAL INFO

Title: 000017381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -346.512383858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1205 -0.3078 -0.4385 1.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2086 -48.1688 -41.8073 -3.1289 -0.8630 1.5031

JOB |

Energies

Energy Value Units
SCF Done: -346.512387991 Eh
Zero-point correction 0.145302 Eh
Thermal correction to Energy 0.152879 Eh
Thermal correction to Enthalpy 0.153823 Eh
Thermal correction to Gibbs Free Energy 0.112801 Eh
Sum of electronic and zero-point Energies -346.367086 Eh
Sum of electronic and thermal Energies -346.359509 Eh
Sum of electronic and thermal Enthalpies -346.358565 Eh
Sum of electronic and thermal Free Energies -346.399587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1309 0.2995 0.4166 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9997 -48.1994 -41.9414 2.9169 0.7289 1.6462

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