GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_2 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320512
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C40H18Cl8N2
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: -5323.38857571 Eh

Energy Value Units
HF -5323.3885757 Eh

Spin

S^2

S**2 before annihilation = 2.1831

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.0010 0.0445 0.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7246 -288.6626 -346.3577 -17.7068 0.4709 0.2731

JOB |

Energies

Energy Value Units
SCF Done: -5323.38920196 Eh

Spin

S^2

S**2 before annihilation = 2.1961

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.0006 0.0548 0.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.1370 -288.8228 -345.8888 -17.6729 0.5507 0.2693

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