GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_0 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320506
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 3

JOB |

Energies

Energy Value Units
SCF Done: -5016.40689063 Eh

Energy Value Units
HF -5016.4068906 Eh

Spin

S^2

S**2 before annihilation = 2.1524

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0007 -0.0721 0.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5572 -254.3580 -295.2336 -9.8512 -0.6481 0.1835

JOB |

Energies

Energy Value Units
SCF Done: -5016.40976218 Eh

Spin

S^2

S**2 before annihilation = 2.1471

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 0.0000 0.0210 0.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8843 -251.5232 -297.3810 -9.1993 0.0999 0.2077

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