GENERAL INFO

Title: 000098040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62196
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: -346.502091509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1150 -2.1768 0.3971 2.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6459 -40.7596 -45.6280 -5.6334 5.7031 0.6533

JOB |

Energies

Energy Value Units
SCF Done: -346.502078831 Eh
Zero-point correction 0.141648 Eh
Thermal correction to Energy 0.150629 Eh
Thermal correction to Enthalpy 0.151574 Eh
Thermal correction to Gibbs Free Energy 0.107420 Eh
Sum of electronic and zero-point Energies -346.360430 Eh
Sum of electronic and thermal Energies -346.351449 Eh
Sum of electronic and thermal Enthalpies -346.350505 Eh
Sum of electronic and thermal Free Energies -346.394658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0250 2.2517 0.1377 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4098 -41.7979 -44.4219 -6.5273 -5.5018 -0.4999

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