GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320514
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 1

JOB |

Energies

Energy Value Units
SCF Done: -5323.24909929 Eh

Energy Value Units
HF -5323.2490993 Eh

Spin

S^2

S**2 before annihilation = 1.2366

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0036 0.1438 0.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7389 -290.6673 -351.8084 -13.0556 1.3176 0.3035

JOB |

Energies

Energy Value Units
SCF Done: -5323.38785142 Eh

Spin

S^2

S**2 before annihilation = 1.2443

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.0008 0.0239 0.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.8620 -288.9569 -346.7311 -17.5083 0.2876 0.2743

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