GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_3 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320550
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C46H22Cl8
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: -5444.73448818 Eh

Energy Value Units
HF -5444.7344882 Eh

Spin

S^2

S**2 before annihilation = 1.6200

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -0.0011 -0.0011 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.1833 -308.9851 -378.0076 -0.0082 0.2815 0.4905

JOB |

Energies

Energy Value Units
SCF Done: -5444.79856931 Eh

Spin

S^2

S**2 before annihilation = 1.5978

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.0004 -0.0014 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.3276 -306.9787 -375.5677 -0.0022 0.3105 0.4798

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