GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_1 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320510
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C36H16Cl8N2
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: -5169.90250574 Eh

Energy Value Units
HF -5169.9025057 Eh

Spin

S^2

S**2 before annihilation = 1.1280

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.0003 0.0238 0.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.8506 -269.8099 -322.0400 -13.3005 0.2122 0.2263

JOB |

Energies

Energy Value Units
SCF Done: -5169.90322208 Eh

Spin

S^2

S**2 before annihilation = 1.1345

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.0009 0.0264 0.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.8080 -269.7238 -322.4835 -13.3854 0.2305 0.2286

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