GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_1 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320558
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C38H18Cl8
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: -5137.83268527 Eh

Energy Value Units
HF -5137.8326853 Eh

Spin

S^2

S**2 before annihilation = 0.9931

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -0.0002 -0.0007 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4395 -268.8797 -326.8049 -0.0031 0.0694 0.2800

JOB |

Energies

Energy Value Units
SCF Done: -5137.83365166 Eh

Spin

S^2

S**2 before annihilation = 0.9883

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0000 -0.0009 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4956 -268.4939 -327.5785 -0.0016 0.0754 0.2848

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