GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/05_MESITYL _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320385
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C54H36Cl8N2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -5867.21117893 Eh

Spin

S^2

S**2 before annihilation = 2.1789

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0545 0.0008 0.0165 0.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.5727 -365.3913 -421.0506 10.8634 -1.8057 -9.4261

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