GENERAL INFO

Title: /7_membered_lactone/Solvated_Single_points Int_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1440
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: -1111.20927227 Eh
Zero-point correction 0.478956 Eh
Thermal correction to Energy 0.501451 Eh
Thermal correction to Enthalpy 0.502395 Eh
Thermal correction to Gibbs Free Energy 0.427552 Eh
Sum of electronic and zero-point Energies -1110.730316 Eh
Sum of electronic and thermal Energies -1110.707821 Eh
Sum of electronic and thermal Enthalpies -1110.706877 Eh
Sum of electronic and thermal Free Energies -1110.781720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0591 -3.8356 2.3626 11.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7470 -165.7194 -146.0586 -1.1937 -2.0419 1.3954

Report data Creative Commons License
This HTML file Creative Commons License