GENERAL INFO

Title: /p_Xylene tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28239
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 p-Xylene
Eps= 2.270500
Eps(inf)= 2.237418

JOB |

Energies

Energy Value Units
SCF Done: -233.676830463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3218 0.0040 -1.1008 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5130 -33.5325 -34.4220 0.0047 2.8613 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -233.676830463 Eh
Zero-point correction 0.136207 Eh
Thermal correction to Energy 0.142872 Eh
Thermal correction to Enthalpy 0.143817 Eh
Thermal correction to Gibbs Free Energy 0.107281 Eh
Sum of electronic and zero-point Energies -233.540623 Eh
Sum of electronic and thermal Energies -233.533958 Eh
Sum of electronic and thermal Enthalpies -233.533014 Eh
Sum of electronic and thermal Free Energies -233.569550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3218 0.0040 -1.1008 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5130 -33.5325 -34.4220 0.0047 2.8613 0.0084

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