GENERAL INFO

Title: 000136336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69706
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: -346.450755943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7629 2.6494 0.0137 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4071 -46.7184 -43.1699 -3.1323 0.7394 -0.0455

JOB |

Energies

Energy Value Units
SCF Done: -346.450742379 Eh
Zero-point correction 0.145837 Eh
Thermal correction to Energy 0.152688 Eh
Thermal correction to Enthalpy 0.153632 Eh
Thermal correction to Gibbs Free Energy 0.115280 Eh
Sum of electronic and zero-point Energies -346.304905 Eh
Sum of electronic and thermal Energies -346.298054 Eh
Sum of electronic and thermal Enthalpies -346.297110 Eh
Sum of electronic and thermal Free Energies -346.335462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 2.7379 -0.0674 2.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6261 -47.5738 -43.1850 1.4656 0.6304 0.0269

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