GENERAL INFO

Title: 000008116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5537
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: -346.474335231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1859 -2.0249 -1.1764 2.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1097 -42.7201 -41.2943 3.2624 6.4983 0.0284

JOB |

Energies

Energy Value Units
SCF Done: -346.474331828 Eh
Zero-point correction 0.142286 Eh
Thermal correction to Energy 0.151340 Eh
Thermal correction to Enthalpy 0.152285 Eh
Thermal correction to Gibbs Free Energy 0.107642 Eh
Sum of electronic and zero-point Energies -346.332045 Eh
Sum of electronic and thermal Energies -346.322991 Eh
Sum of electronic and thermal Enthalpies -346.322047 Eh
Sum of electronic and thermal Free Energies -346.366690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1414 1.6076 1.7329 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5398 -42.7087 -41.7349 -1.1370 -7.1070 -0.4706

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