GENERAL INFO

Title: 000034740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26947
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: -346.514841358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0687 -0.6444 -1.2615 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5964 -43.8184 -42.6926 -1.5258 -0.8479 2.5576

JOB |

Energies

Energy Value Units
SCF Done: -346.514806792 Eh
Zero-point correction 0.145479 Eh
Thermal correction to Energy 0.152903 Eh
Thermal correction to Enthalpy 0.153848 Eh
Thermal correction to Gibbs Free Energy 0.114030 Eh
Sum of electronic and zero-point Energies -346.369328 Eh
Sum of electronic and thermal Energies -346.361903 Eh
Sum of electronic and thermal Enthalpies -346.360959 Eh
Sum of electronic and thermal Free Energies -346.400776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0053 0.3874 1.4976 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0403 -43.6194 -42.9312 1.7117 0.9972 2.4723

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