GENERAL INFO

Title: /Chlorobenzene tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28418
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 ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -233.678309001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4266 0.0051 -1.2026 1.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3963 -33.6015 -34.4397 0.0063 2.9295 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -233.678309001 Eh
Zero-point correction 0.135916 Eh
Thermal correction to Energy 0.142593 Eh
Thermal correction to Enthalpy 0.143537 Eh
Thermal correction to Gibbs Free Energy 0.106983 Eh
Sum of electronic and zero-point Energies -233.542393 Eh
Sum of electronic and thermal Energies -233.535716 Eh
Sum of electronic and thermal Enthalpies -233.534772 Eh
Sum of electronic and thermal Free Energies -233.571326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4266 0.0051 -1.2026 1.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3963 -33.6015 -34.4397 0.0063 2.9295 0.0102

Report data Creative Commons License
This HTML file Creative Commons License