GENERAL INFO

Title: P6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29
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: -158.340627138 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 -0.0001 0.0001 0.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1103 -28.3152 -28.3147 0.1590 0.1277 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -158.340627138 Eh
Zero-point correction 0.128656 Eh
Thermal correction to Energy 0.134447 Eh
Thermal correction to Enthalpy 0.135391 Eh
Thermal correction to Gibbs Free Energy 0.100974 Eh
Sum of electronic and zero-point Energies -158.211971 Eh
Sum of electronic and thermal Energies -158.206180 Eh
Sum of electronic and thermal Enthalpies -158.205236 Eh
Sum of electronic and thermal Free Energies -158.239653 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0894 0.0000 0.0001 0.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5715 -28.3894 -28.3890 0.1417 0.1129 0.0001

Report data Creative Commons License
This HTML file Creative Commons License