GENERAL INFO

Title: /2_butanol TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
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 2-Butanol
Eps= 15.944000
Eps(inf)= 1.953845

JOB |

Energies

Energy Value Units
SCF Done: -670.516804959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6690 -7.9505 2.0935 11.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4804 -94.8820 -79.7111 -11.0341 -0.7565 8.5051

JOB |

Energies

Energy Value Units
SCF Done: -670.516804959 Eh
Zero-point correction 0.237759 Eh
Thermal correction to Energy 0.252393 Eh
Thermal correction to Enthalpy 0.253337 Eh
Thermal correction to Gibbs Free Energy 0.194847 Eh
Sum of electronic and zero-point Energies -670.279046 Eh
Sum of electronic and thermal Energies -670.264412 Eh
Sum of electronic and thermal Enthalpies -670.263468 Eh
Sum of electronic and thermal Free Energies -670.321958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6690 -7.9505 2.0935 11.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4804 -94.8820 -79.7111 -11.0341 -0.7565 8.5051

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