GENERAL INFO

Title: 000034742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26943
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: -346.516950308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0002 -2.4915 1.4653 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8715 -43.7257 -42.3904 2.1144 1.9197 -0.1374

JOB |

Energies

Energy Value Units
SCF Done: -346.516944662 Eh
Zero-point correction 0.145297 Eh
Thermal correction to Energy 0.152762 Eh
Thermal correction to Enthalpy 0.153706 Eh
Thermal correction to Gibbs Free Energy 0.113977 Eh
Sum of electronic and zero-point Energies -346.371648 Eh
Sum of electronic and thermal Energies -346.364183 Eh
Sum of electronic and thermal Enthalpies -346.363239 Eh
Sum of electronic and thermal Free Energies -346.402968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9686 2.4414 1.5876 3.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9565 -43.7228 -42.4165 2.2811 -1.8479 -0.0678

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