GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_0 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320507
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C32H14Cl8N2
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: -5016.39606004 Eh

Energy Value Units
HF -5016.39606 Eh

Spin

S^2

S**2 before annihilation = 1.0517

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -0.0001 0.0197 0.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0361 -251.1875 -297.2045 -9.3233 0.0880 0.2084

JOB |

Energies

Energy Value Units
SCF Done: -5016.39675644 Eh

Spin

S^2

S**2 before annihilation = 1.0598

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0004 0.0401 0.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2822 -251.1699 -297.5146 -9.4596 0.2679 0.2115

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