GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_1 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320556
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 3

JOB |

Energies

Energy Value Units
SCF Done: -5137.82505935 Eh

Energy Value Units
HF -5137.8250594 Eh

Spin

S^2

S**2 before annihilation = 2.1735

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2705 -0.0020 -0.0025 0.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4618 -267.9163 -325.6572 -0.0319 0.0083 0.3311

JOB |

Energies

Energy Value Units
SCF Done: -5137.83355709 Eh

Spin

S^2

S**2 before annihilation = 2.1888

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.0002 -0.0008 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7428 -268.1218 -325.5717 -0.0002 0.0876 0.2768

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