GENERAL INFO

Title: /Benzene tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28459
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 Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -233.677273341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3221 0.0038 -1.1002 1.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5143 -33.5322 -34.4200 0.0044 2.8620 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -233.677273341 Eh
Zero-point correction 0.136204 Eh
Thermal correction to Energy 0.142868 Eh
Thermal correction to Enthalpy 0.143813 Eh
Thermal correction to Gibbs Free Energy 0.107279 Eh
Sum of electronic and zero-point Energies -233.541069 Eh
Sum of electronic and thermal Energies -233.534405 Eh
Sum of electronic and thermal Enthalpies -233.533461 Eh
Sum of electronic and thermal Free Energies -233.569994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3221 0.0038 -1.1002 1.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5143 -33.5322 -34.4200 0.0044 2.8620 0.0080

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