GENERAL INFO

Title: /SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_SR-1reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192930
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: -1612.75443853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6511 -9.4888 -6.3459 11.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0398 -239.8665 -197.0688 -16.0914 7.5272 7.8293

JOB |

Energies

Energy Value Units
SCF Done: -1612.75443853 Eh
Zero-point correction 0.622371 Eh
Thermal correction to Energy 0.658685 Eh
Thermal correction to Enthalpy 0.659629 Eh
Thermal correction to Gibbs Free Energy 0.543215 Eh
Sum of electronic and zero-point Energies -1612.132068 Eh
Sum of electronic and thermal Energies -1612.095754 Eh
Sum of electronic and thermal Enthalpies -1612.094809 Eh
Sum of electronic and thermal Free Energies -1612.211224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6511 -9.4888 -6.3459 11.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0398 -239.8665 -197.0688 -16.0914 7.5272 7.8293

Report data Creative Commons License
This HTML file Creative Commons License