GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320544
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C42H28
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: -1615.64054817 Eh

Energy Value Units
HF -1615.6405482 Eh

Spin

S^2

S**2 before annihilation = 2.1675

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2323 -0.0048 -0.0013 0.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0021 -213.2864 -240.6531 -0.0530 0.1572 0.0897

JOB |

Energies

Energy Value Units
SCF Done: -1615.64853405 Eh

Spin

S^2

S**2 before annihilation = 2.1718

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -0.0007 -0.0004 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7206 -213.8974 -240.6767 0.0018 0.2139 0.1690

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