GENERAL INFO

Title: opt_pentene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97497
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C5H10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -196.415168876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 0.1091 0.1674 0.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1480 -32.6276 -34.1927 -0.1726 0.5715 1.0765

JOB |

Energies

Energy Value Units
SCF Done: -196.415168876 Eh
Zero-point correction 0.135927 Eh
Thermal correction to Energy 0.142452 Eh
Thermal correction to Enthalpy 0.143396 Eh
Thermal correction to Gibbs Free Energy 0.106223 Eh
Sum of electronic and zero-point Energies -196.279242 Eh
Sum of electronic and thermal Energies -196.272717 Eh
Sum of electronic and thermal Enthalpies -196.271773 Eh
Sum of electronic and thermal Free Energies -196.308946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 0.1091 0.1674 0.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1480 -32.6276 -34.1927 -0.1726 0.5715 1.0765

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