GENERAL INFO

Title: /SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_transition-state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192929
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 TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 0 1 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: -1612.70877962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7758 -0.2778 1.3475 10.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
1439.0713 -227.6069 -92.9243 428.7028 666.4961 40.9939

JOB |

Energies

Energy Value Units
SCF Done: -1612.70877963 Eh
Zero-point correction 0.617923 Eh
Thermal correction to Energy 0.652221 Eh
Thermal correction to Enthalpy 0.653165 Eh
Thermal correction to Gibbs Free Energy 0.548435 Eh
Sum of electronic and zero-point Energies -1612.090857 Eh
Sum of electronic and thermal Energies -1612.056559 Eh
Sum of electronic and thermal Enthalpies -1612.055615 Eh
Sum of electronic and thermal Free Energies -1612.160344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7758 -0.2778 1.3475 10.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
1439.0714 -227.6069 -92.9243 428.7028 666.4961 40.9939

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