GENERAL INFO

Title: /RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_RRS-2product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192919
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: -1612.74749856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7683 8.1445 1.3610 23.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6717 -184.5344 -236.6820 5.7282 26.6795 9.0038

JOB |

Energies

Energy Value Units
SCF Done: -1612.74749856 Eh
Zero-point correction 0.622239 Eh
Thermal correction to Energy 0.657445 Eh
Thermal correction to Enthalpy 0.658389 Eh
Thermal correction to Gibbs Free Energy 0.546986 Eh
Sum of electronic and zero-point Energies -1612.125260 Eh
Sum of electronic and thermal Energies -1612.090053 Eh
Sum of electronic and thermal Enthalpies -1612.089109 Eh
Sum of electronic and thermal Free Energies -1612.200512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7683 8.1445 1.3610 23.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6717 -184.5344 -236.6820 5.7282 26.6795 9.0038

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