GENERAL INFO

Title: /o_Nitrotoluene tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28258
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 o-NitroToluene
Eps= 25.669000
Eps(inf)= 2.387025

JOB |

Energies

Energy Value Units
SCF Done: -233.678181370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5070 0.0051 -1.2794 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3047 -33.6739 -34.4613 0.0065 2.9747 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -233.678181370 Eh
Zero-point correction 0.135760 Eh
Thermal correction to Energy 0.142436 Eh
Thermal correction to Enthalpy 0.143380 Eh
Thermal correction to Gibbs Free Energy 0.106831 Eh
Sum of electronic and zero-point Energies -233.542421 Eh
Sum of electronic and thermal Energies -233.535745 Eh
Sum of electronic and thermal Enthalpies -233.534801 Eh
Sum of electronic and thermal Free Energies -233.571351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5070 0.0051 -1.2794 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3047 -33.6739 -34.4613 0.0065 2.9747 0.0098

Report data Creative Commons License
This HTML file Creative Commons License