GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_1 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320508
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 3

JOB |

Energies

Energy Value Units
SCF Done: -5169.77571562 Eh

Energy Value Units
HF -5169.7757156 Eh

Spin

S^2

S**2 before annihilation = 2.1804

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0009 -0.0137 0.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8125 -270.8174 -327.3644 -10.5165 -0.0529 0.2488

JOB |

Energies

Energy Value Units
SCF Done: -5169.91019713 Eh

Spin

S^2

S**2 before annihilation = 2.1852

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0003 0.0350 0.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4463 -269.7117 -321.7565 -13.1415 0.3080 0.2258

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