GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene_def2TZVPP As2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314925
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C4H11AsCl2Ru
Calculation type: Geometry optimization Minimum
Method(s): RHF ROLYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -3404.48906320 Eh

Energy Value Units
HF -3404.4890632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 3.9555 -5.2076 6.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6170 -87.6954 -84.6790 -5.9391 0.5140 6.0529

JOB |

Energies

Energy Value Units
SCF Done: -3410.30514548 Eh

Energy Value Units
HF -3410.3051455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9633 2.3144 -6.0591 6.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1113 -87.6068 -83.7672 -3.9886 0.6394 3.2888

JOB |

Energies

Energy Value Units
SCF Done: -3411.14463870 Eh

Energy Value Units
HF -3411.1446387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9976 2.4482 -6.0898 6.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8979 -88.3222 -83.8515 -4.2468 0.7064 3.5065

JOB |

Energies

Energy Value Units
SCF Done: -3411.14930216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 2.2279 -6.1719 6.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0352 -88.3627 -84.8266 -3.7529 1.0341 3.3604

Report data Creative Commons License
This HTML file Creative Commons License