GENERAL INFO

Title: CH3CH2HCCCH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C5H8
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -195.297660395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4505 -0.3574 -0.1065 0.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8588 -30.6472 -31.0259 1.5877 1.1075 1.0655

JOB |

Energies

Energy Value Units
SCF Done: -195.297660395 Eh
Zero-point correction 0.113201 Eh
Thermal correction to Energy 0.119363 Eh
Thermal correction to Enthalpy 0.120307 Eh
Thermal correction to Gibbs Free Energy 0.083966 Eh
Sum of electronic and zero-point Energies -195.184459 Eh
Sum of electronic and thermal Energies -195.178297 Eh
Sum of electronic and thermal Enthalpies -195.177353 Eh
Sum of electronic and thermal Free Energies -195.213694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4505 -0.3574 -0.1065 0.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8588 -30.6472 -31.0259 1.5877 1.1075 1.0655

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