GENERAL INFO

Title: 000007360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4488
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: -346.518161605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6408 -1.2100 -0.7190 3.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6551 -40.6646 -42.4405 0.6457 -0.2913 -1.2051

JOB |

Energies

Energy Value Units
SCF Done: -346.518142035 Eh
Zero-point correction 0.146471 Eh
Thermal correction to Energy 0.153683 Eh
Thermal correction to Enthalpy 0.154628 Eh
Thermal correction to Gibbs Free Energy 0.114610 Eh
Sum of electronic and zero-point Energies -346.371671 Eh
Sum of electronic and thermal Energies -346.364459 Eh
Sum of electronic and thermal Enthalpies -346.363514 Eh
Sum of electronic and thermal Free Energies -346.403532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5708 1.2926 0.9023 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9581 -40.9191 -42.3856 -0.8937 -0.0509 -1.3362

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