GENERAL INFO

Title: /NitroBenzene tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28278
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 NitroBenzene
Eps= 34.809000
Eps(inf)= 2.421758

JOB |

Energies

Energy Value Units
SCF Done: -233.678548998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5129 0.0040 -1.2888 1.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2918 -33.6776 -34.4695 0.0050 2.9785 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -233.678548998 Eh
Zero-point correction 0.135739 Eh
Thermal correction to Energy 0.142414 Eh
Thermal correction to Enthalpy 0.143358 Eh
Thermal correction to Gibbs Free Energy 0.106813 Eh
Sum of electronic and zero-point Energies -233.542810 Eh
Sum of electronic and thermal Energies -233.536135 Eh
Sum of electronic and thermal Enthalpies -233.535191 Eh
Sum of electronic and thermal Free Energies -233.571736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5129 0.0040 -1.2888 1.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2918 -33.6776 -34.4695 0.0050 2.9785 0.0077

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