GENERAL INFO

Title: /RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_transition-state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192917
Program: Gaussian 09 ES64L-G09RevD.01
Author: Van der Kamp, Marc: Serapian, Stefano
Formula: C 27 H 38 N 2 O 6
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1612.70986788 Eh
Zero-point correction 0.617969 Eh
Thermal correction to Energy 0.652369 Eh
Thermal correction to Enthalpy 0.653313 Eh
Thermal correction to Gibbs Free Energy 0.547391 Eh
Sum of electronic and zero-point Energies -1612.091899 Eh
Sum of electronic and thermal Energies -1612.057499 Eh
Sum of electronic and thermal Enthalpies -1612.056555 Eh
Sum of electronic and thermal Free Energies -1612.162477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3224 0.4578 2.1058 11.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
1521.5199 -162.9548 -14.4799 507.7229 751.0890 110.6288

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