GENERAL INFO

Title: 000148036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 1
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: -270.104824287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0157 0.0173 -1.8204 1.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1750 -37.7936 -36.3963 0.0112 5.6726 0.0572

JOB |

Energies

Energy Value Units
SCF Done: -270.104823631 Eh
Zero-point correction 0.114370 Eh
Thermal correction to Energy 0.121679 Eh
Thermal correction to Enthalpy 0.122624 Eh
Thermal correction to Gibbs Free Energy 0.083338 Eh
Sum of electronic and zero-point Energies -269.990454 Eh
Sum of electronic and thermal Energies -269.983144 Eh
Sum of electronic and thermal Enthalpies -269.982200 Eh
Sum of electronic and thermal Free Energies -270.021485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0593 0.0209 -1.8195 1.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8968 -37.7927 -36.6739 -0.0663 5.6402 -0.0140

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