GENERAL INFO

Title: /Reactant_Common_Intermediates Pentane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315034
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C5H12
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -197.571672436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0525 -0.0000 0.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5285 -35.2006 -34.3599 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -197.571672436 Eh
Zero-point correction 0.160912 Eh
Thermal correction to Energy 0.167939 Eh
Thermal correction to Enthalpy 0.168883 Eh
Thermal correction to Gibbs Free Energy 0.130673 Eh
Sum of electronic and zero-point Energies -197.410761 Eh
Sum of electronic and thermal Energies -197.403734 Eh
Sum of electronic and thermal Enthalpies -197.402790 Eh
Sum of electronic and thermal Free Energies -197.440999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0525 -0.0000 0.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5285 -35.2006 -34.3599 0.0000 0.0000 -0.0000

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