GENERAL INFO

Title: /Dichloromethane tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28378
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -233.679562578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5019 0.0051 -1.2455 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2873 -33.6411 -34.4710 0.0070 3.0157 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -233.679562578 Eh
Zero-point correction 0.135911 Eh
Thermal correction to Energy 0.142545 Eh
Thermal correction to Enthalpy 0.143489 Eh
Thermal correction to Gibbs Free Energy 0.107030 Eh
Sum of electronic and zero-point Energies -233.543652 Eh
Sum of electronic and thermal Energies -233.537018 Eh
Sum of electronic and thermal Enthalpies -233.536074 Eh
Sum of electronic and thermal Free Energies -233.572533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5019 0.0051 -1.2455 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2873 -33.6411 -34.4710 0.0070 3.0157 0.0106

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