GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_3 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320502
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C44H20Cl8N2
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: -5476.86832710 Eh

Energy Value Units
HF -5476.8683271 Eh

Spin

S^2

S**2 before annihilation = 2.1809

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -0.0010 0.0458 0.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.7198 -307.6932 -370.6231 -22.3873 0.5307 0.3261

JOB |

Energies

Energy Value Units
SCF Done: -5476.86959447 Eh

Spin

S^2

S**2 before annihilation = 2.1857

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 -0.0008 0.0601 0.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.0014 -307.9670 -370.2221 -22.4620 0.6222 0.3210

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