GENERAL INFO

Title: iHCH33
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2309
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C4H10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -158.467606919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 -0.0650 0.0602 0.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5164 -27.8163 -28.6899 0.1123 -0.1660 -0.1842

JOB |

Energies

Energy Value Units
SCF Done: -158.467606919 Eh
Zero-point correction 0.132641 Eh
Thermal correction to Energy 0.138226 Eh
Thermal correction to Enthalpy 0.139170 Eh
Thermal correction to Gibbs Free Energy 0.105127 Eh
Sum of electronic and zero-point Energies -158.334966 Eh
Sum of electronic and thermal Energies -158.329381 Eh
Sum of electronic and thermal Enthalpies -158.328437 Eh
Sum of electronic and thermal Free Energies -158.362480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 -0.0650 0.0602 0.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5164 -27.8162 -28.6899 0.1123 -0.1661 -0.1842

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