GENERAL INFO

Title: CH3CH2CH3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2288
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C3H8
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: -119.149680404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 -0.0159 0.0242 0.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8138 -21.4462 -21.8345 0.0582 -0.3269 -0.3106

JOB |

Energies

Energy Value Units
SCF Done: -119.149680404 Eh
Zero-point correction 0.104230 Eh
Thermal correction to Energy 0.108687 Eh
Thermal correction to Enthalpy 0.109632 Eh
Thermal correction to Gibbs Free Energy 0.078633 Eh
Sum of electronic and zero-point Energies -119.045451 Eh
Sum of electronic and thermal Energies -119.040993 Eh
Sum of electronic and thermal Enthalpies -119.040049 Eh
Sum of electronic and thermal Free Energies -119.071047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 -0.0159 0.0242 0.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8138 -21.4462 -21.8345 0.0582 -0.3269 -0.3106

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