GENERAL INFO

Title: 000140404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8
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: -194.977705567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0620 -0.1527 0.0001 0.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7729 -30.5339 -31.3968 -0.0626 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -194.977706437 Eh
Zero-point correction 0.111447 Eh
Thermal correction to Energy 0.117296 Eh
Thermal correction to Enthalpy 0.118240 Eh
Thermal correction to Gibbs Free Energy 0.082872 Eh
Sum of electronic and zero-point Energies -194.866259 Eh
Sum of electronic and thermal Energies -194.860410 Eh
Sum of electronic and thermal Enthalpies -194.859466 Eh
Sum of electronic and thermal Free Energies -194.894834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0632 0.1522 0.0001 0.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7821 -30.5398 -31.3968 -0.0796 0.0001 -0.0001

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