GENERAL INFO

Title: P8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 12
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: -197.624728811 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0556 0.0545 -0.0105 0.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6851 -34.6425 -35.2573 -0.0608 -0.2287 -0.3346

JOB |

Energies

Energy Value Units
SCF Done: -197.624728811 Eh
Zero-point correction 0.156697 Eh
Thermal correction to Energy 0.163778 Eh
Thermal correction to Enthalpy 0.164723 Eh
Thermal correction to Gibbs Free Energy 0.126792 Eh
Sum of electronic and zero-point Energies -197.468032 Eh
Sum of electronic and thermal Energies -197.460950 Eh
Sum of electronic and thermal Enthalpies -197.460006 Eh
Sum of electronic and thermal Free Energies -197.497936 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0560 0.0293 -0.0066 0.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2554 -34.8138 -35.2076 -0.0390 -0.1038 -0.1993

Report data Creative Commons License
This HTML file Creative Commons License