GENERAL INFO

Title: /Methanol tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28288
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -233.682397823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6903 0.0026 -1.5030 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8596 -33.5239 -34.6255 0.0048 3.2560 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -233.682397823 Eh
Zero-point correction 0.135733 Eh
Thermal correction to Energy 0.142421 Eh
Thermal correction to Enthalpy 0.143366 Eh
Thermal correction to Gibbs Free Energy 0.106790 Eh
Sum of electronic and zero-point Energies -233.546665 Eh
Sum of electronic and thermal Energies -233.539976 Eh
Sum of electronic and thermal Enthalpies -233.539032 Eh
Sum of electronic and thermal Free Energies -233.575608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6903 0.0026 -1.5030 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8596 -33.5239 -34.6255 0.0048 3.2560 0.0054

Report data Creative Commons License
This HTML file Creative Commons License