GENERAL INFO

Title: 000102993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83902
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: -346.519674823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4678 -0.4619 0.7149 1.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8726 -46.5904 -42.0648 3.9400 1.7284 0.8791

JOB |

Energies

Energy Value Units
SCF Done: -346.519704220 Eh
Zero-point correction 0.144727 Eh
Thermal correction to Energy 0.152406 Eh
Thermal correction to Enthalpy 0.153350 Eh
Thermal correction to Gibbs Free Energy 0.112538 Eh
Sum of electronic and zero-point Energies -346.374977 Eh
Sum of electronic and thermal Energies -346.367299 Eh
Sum of electronic and thermal Enthalpies -346.366354 Eh
Sum of electronic and thermal Free Energies -346.407166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5033 0.3787 0.6893 1.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5910 -46.9127 -41.8167 3.5879 -1.5742 -0.8682

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