GENERAL INFO

Title: /NitroMethane tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28268
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 NitroMethane
Eps= 36.562000
Eps(inf)= 1.909095

JOB |

Energies

Energy Value Units
SCF Done: -233.678174817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5458 0.0047 -1.2972 2.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2457 -33.6958 -34.4846 0.0063 3.0236 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -233.678174817 Eh
Zero-point correction 0.135804 Eh
Thermal correction to Energy 0.142472 Eh
Thermal correction to Enthalpy 0.143416 Eh
Thermal correction to Gibbs Free Energy 0.106887 Eh
Sum of electronic and zero-point Energies -233.542371 Eh
Sum of electronic and thermal Energies -233.535703 Eh
Sum of electronic and thermal Enthalpies -233.534759 Eh
Sum of electronic and thermal Free Energies -233.571288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5458 0.0047 -1.2972 2.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2457 -33.6958 -34.4846 0.0063 3.0236 0.0091

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