GENERAL INFO

Title: 000011699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7008
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: -346.513038517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5027 -3.3996 0.4193 3.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3168 -46.5424 -39.4381 1.4056 3.6223 1.9722

JOB |

Energies

Energy Value Units
SCF Done: -346.513004959 Eh
Zero-point correction 0.141497 Eh
Thermal correction to Energy 0.150586 Eh
Thermal correction to Enthalpy 0.151530 Eh
Thermal correction to Gibbs Free Energy 0.107963 Eh
Sum of electronic and zero-point Energies -346.371508 Eh
Sum of electronic and thermal Energies -346.362419 Eh
Sum of electronic and thermal Enthalpies -346.361475 Eh
Sum of electronic and thermal Free Energies -346.405042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9112 3.5857 0.5522 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7586 -47.4323 -39.6301 2.2956 -3.8455 -1.7378

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