GENERAL INFO

Title: 000008258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5431
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: -270.116144097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5878 -1.3245 -0.7760 1.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2381 -36.6131 -36.6748 0.7914 2.4698 -2.9491

JOB |

Energies

Energy Value Units
SCF Done: -270.116143115 Eh
Zero-point correction 0.113562 Eh
Thermal correction to Energy 0.121220 Eh
Thermal correction to Enthalpy 0.122164 Eh
Thermal correction to Gibbs Free Energy 0.082976 Eh
Sum of electronic and zero-point Energies -270.002581 Eh
Sum of electronic and thermal Energies -269.994923 Eh
Sum of electronic and thermal Enthalpies -269.993979 Eh
Sum of electronic and thermal Free Energies -270.033167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5856 -1.2474 -0.8962 1.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9579 -36.1740 -37.3098 0.3895 2.3783 -2.9096

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