GENERAL INFO

Title: /Heptane tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C4H10O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -233.676399769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2966 0.0024 -1.0726 1.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5405 -33.5285 -34.4089 0.0025 2.8456 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -233.676399769 Eh
Zero-point correction 0.136264 Eh
Thermal correction to Energy 0.142925 Eh
Thermal correction to Enthalpy 0.143870 Eh
Thermal correction to Gibbs Free Energy 0.107341 Eh
Sum of electronic and zero-point Energies -233.540136 Eh
Sum of electronic and thermal Energies -233.533474 Eh
Sum of electronic and thermal Enthalpies -233.532530 Eh
Sum of electronic and thermal Free Energies -233.569059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2966 0.0024 -1.0726 1.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5405 -33.5285 -34.4089 0.0025 2.8456 0.0051

Report data Creative Commons License
This HTML file Creative Commons License