GENERAL INFO

Title: /3x3 3x3-3L_ABC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216291
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C90H42
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3454.25774036 Eh
Zero-point correction 1.034401 Eh
Thermal correction to Energy 1.089516 Eh
Thermal correction to Enthalpy 1.090461 Eh
Thermal correction to Gibbs Free Energy 0.954992 Eh
Sum of electronic and zero-point Energies -3453.223339 Eh
Sum of electronic and thermal Energies -3453.168224 Eh
Sum of electronic and thermal Enthalpies -3453.167280 Eh
Sum of electronic and thermal Free Energies -3453.302748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3038 -0.2833 0.1638 0.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.3292 -428.8146 -433.3553 50.1720 -51.7279 34.4274

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