GENERAL INFO

Title: /SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_RSR-2product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192931
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 Structure
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: -1612.74963446 Eh
Zero-point correction 0.622394 Eh
Thermal correction to Energy 0.657577 Eh
Thermal correction to Enthalpy 0.658522 Eh
Thermal correction to Gibbs Free Energy 0.548206 Eh
Sum of electronic and zero-point Energies -1612.127241 Eh
Sum of electronic and thermal Energies -1612.092057 Eh
Sum of electronic and thermal Enthalpies -1612.091113 Eh
Sum of electronic and thermal Free Energies -1612.201428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.4878 7.1494 1.1846 23.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6129 -185.5956 -232.1747 5.3518 29.7043 4.8260

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