GENERAL INFO

Title: /4x4 4x4-3L_ABA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216296
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C144H54
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -5518.99289394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 0.0516 -0.0000 0.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.7883 -613.3489 -841.6190 -3.6126 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -5518.99289394 Eh
Zero-point correction 1.509792 Eh
Thermal correction to Energy 1.592662 Eh
Thermal correction to Enthalpy 1.593607 Eh
Thermal correction to Gibbs Free Energy 1.409141 Eh
Sum of electronic and zero-point Energies -5517.483101 Eh
Sum of electronic and thermal Energies -5517.400232 Eh
Sum of electronic and thermal Enthalpies -5517.399287 Eh
Sum of electronic and thermal Free Energies -5517.583752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0446 0.0515 -0.0000 0.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.7883 -613.3488 -841.6189 -3.6126 0.0001 -0.0005

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