GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_0 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320552
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C34H16Cl8
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: -4984.28023712 Eh

Energy Value Units
HF -4984.2802371 Eh

Spin

S^2

S**2 before annihilation = 2.1472

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0000 -0.0004 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6100 -250.9831 -304.5254 0.0008 -0.0272 0.2394

JOB |

Energies

Energy Value Units
SCF Done: -4984.34731860 Eh

Spin

S^2

S**2 before annihilation = 2.1463

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0000 0.0000 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9477 -249.4435 -301.5521 -0.0010 -0.0204 0.2329

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