GENERAL INFO

Title: /Isopropylbenzene tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28309
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 IsoPropylBenzene
Eps= 2.371200
Eps(inf)= 2.224572

JOB |

Energies

Energy Value Units
SCF Done: -233.676840115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3275 0.0041 -1.1070 1.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5058 -33.5356 -34.4237 0.0049 2.8651 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -233.676840115 Eh
Zero-point correction 0.136190 Eh
Thermal correction to Energy 0.142856 Eh
Thermal correction to Enthalpy 0.143800 Eh
Thermal correction to Gibbs Free Energy 0.107262 Eh
Sum of electronic and zero-point Energies -233.540650 Eh
Sum of electronic and thermal Energies -233.533984 Eh
Sum of electronic and thermal Enthalpies -233.533040 Eh
Sum of electronic and thermal Free Energies -233.569578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3275 0.0041 -1.1070 1.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5058 -33.5356 -34.4237 0.0049 2.8651 0.0087

Report data Creative Commons License
This HTML file Creative Commons License