GENERAL INFO

Title: P5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 14
Calculation type: Geometry optimization Minimum
Method(s): RB97D
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 UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -236.907504965 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2566 -40.7620 -43.0535 -0.7210 -0.3623 -0.5161

JOB |

Energies

Energy Value Units
SCF Done: -236.907504965 Eh
Zero-point correction 0.184637 Eh
Thermal correction to Energy 0.193221 Eh
Thermal correction to Enthalpy 0.194165 Eh
Thermal correction to Gibbs Free Energy 0.151858 Eh
Sum of electronic and zero-point Energies -236.722868 Eh
Sum of electronic and thermal Energies -236.714284 Eh
Sum of electronic and thermal Enthalpies -236.713340 Eh
Sum of electronic and thermal Free Energies -236.755647 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8785 -41.2340 -42.4055 -0.5062 -0.2425 -0.3450

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