GENERAL INFO

Title: /RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_RS-1reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192918
Program: Gaussian 09 ES64L-G09RevD.01
Author: Van der Kamp, Marc: Serapian, Stefano
Formula: C 27 H 38 N 2 O 6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1612.75445359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3914 -3.9575 -15.3055 16.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3042 -227.7403 -198.4162 15.5924 -1.5835 -17.4744

JOB |

Energies

Energy Value Units
SCF Done: -1612.75445359 Eh
Zero-point correction 0.621977 Eh
Thermal correction to Energy 0.658424 Eh
Thermal correction to Enthalpy 0.659368 Eh
Thermal correction to Gibbs Free Energy 0.542848 Eh
Sum of electronic and zero-point Energies -1612.132476 Eh
Sum of electronic and thermal Energies -1612.096030 Eh
Sum of electronic and thermal Enthalpies -1612.095086 Eh
Sum of electronic and thermal Free Energies -1612.211605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3914 -3.9575 -15.3055 16.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3042 -227.7403 -198.4162 15.5924 -1.5835 -17.4744

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