GENERAL INFO

Title: 000140405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72741
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: -194.975154631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5614 0.1146 0.0622 0.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0571 -30.4594 -31.4637 -0.0154 0.5390 -0.4917

JOB |

Energies

Energy Value Units
SCF Done: -194.975154403 Eh
Zero-point correction 0.111348 Eh
Thermal correction to Energy 0.117107 Eh
Thermal correction to Enthalpy 0.118051 Eh
Thermal correction to Gibbs Free Energy 0.082976 Eh
Sum of electronic and zero-point Energies -194.863806 Eh
Sum of electronic and thermal Energies -194.858047 Eh
Sum of electronic and thermal Enthalpies -194.857103 Eh
Sum of electronic and thermal Free Energies -194.892179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5613 0.1122 0.0671 0.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1221 -30.4467 -31.4584 -0.0011 0.5482 -0.4837

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