GENERAL INFO

Title: P3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 10
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: -158.338597487 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
-27.3814 -27.6847 -28.9386 -0.4319 -0.3075 -0.4365

JOB |

Energies

Energy Value Units
SCF Done: -158.338597487 Eh
Zero-point correction 0.128977 Eh
Thermal correction to Energy 0.134860 Eh
Thermal correction to Enthalpy 0.135805 Eh
Thermal correction to Gibbs Free Energy 0.100871 Eh
Sum of electronic and zero-point Energies -158.209620 Eh
Sum of electronic and thermal Energies -158.203737 Eh
Sum of electronic and thermal Enthalpies -158.202793 Eh
Sum of electronic and thermal Free Energies -158.237726 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
-27.7926 -28.0007 -28.6830 -0.2957 -0.2011 -0.2853

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