GENERAL INFO

Title: /GeomOpt_OLYP_def2TZVPP A37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314938
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C16H12Cl2F4N2Ru
Calculation type: Geometry optimization Minimum
Method(s): RHF ROLYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2131.36960907 Eh

Energy Value Units
HF -2131.3696091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0595 6.6220 -1.8853 7.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6806 -177.2740 -182.7165 0.1666 11.0272 -16.5261

JOB |

Energies

Energy Value Units
SCF Done: -2139.77959049 Eh

Energy Value Units
HF -2139.7795905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 5.7251 -2.2808 6.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1562 -169.0393 -175.9273 0.0901 7.4020 -10.7502

JOB |

Energies

Energy Value Units
SCF Done: -2141.40833585 Eh

Energy Value Units
HF -2141.4083358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6405 5.6401 -2.1848 6.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3499 -169.9966 -177.1577 0.2300 7.4026 -11.2354

JOB |

Energies

Energy Value Units
SCF Done: -2141.42483907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5452 5.2909 -2.3759 6.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8787 -169.1694 -175.1612 -0.0214 6.5253 -8.7088

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