GENERAL INFO

Title: /7_membered_lactone/Solvated_Single_points TS_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Bandeira, Nuno
Formula: C 19 H 30 N 4 O 2
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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 Aniline
Eps= 6.888200
Eps(inf)= 2.516348

JOB |

Energies

Energy Value Units
SCF Done: -1111.16962197 Eh
Zero-point correction 0.477674 Eh
Thermal correction to Energy 0.500391 Eh
Thermal correction to Enthalpy 0.501335 Eh
Thermal correction to Gibbs Free Energy 0.423007 Eh
Sum of electronic and zero-point Energies -1110.691948 Eh
Sum of electronic and thermal Energies -1110.669231 Eh
Sum of electronic and thermal Enthalpies -1110.668287 Eh
Sum of electronic and thermal Free Energies -1110.746615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1473 -2.4730 1.1149 7.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0434 -156.3893 -145.8012 -4.8157 -2.6627 7.7519

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