GENERAL INFO

Title: /GeomOpt_PBEPBE M33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322034
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H39Cl2NRu
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2150.28826439 Eh

Energy Value Units
HF -2150.2882644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4613 2.4483 -0.0631 2.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3260 -222.6393 -209.3898 -17.2128 1.2786 -2.0603

JOB |

Energies

Energy Value Units
SCF Done: -2158.59524644 Eh

Energy Value Units
HF -2158.5952464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5602 2.3040 -0.4912 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5660 -217.5643 -210.0302 -14.5960 0.4003 -1.1654

JOB |

Energies

Energy Value Units
SCF Done: -2158.59524644 Eh

Energy Value Units
HF -2158.5952464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5602 2.3040 -0.4912 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5660 -217.5642 -210.0302 -14.5960 0.4003 -1.1654

JOB |

Energies

Energy Value Units
SCF Done: -2158.61497718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6496 2.4696 -0.9260 3.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5794 -217.8721 -211.4670 -13.1146 -0.2799 0.0798

JOB |

Energies

Energy Value Units
SCF Done: -2158.61497718 Eh
Zero-point correction 0.586346 Eh
Thermal correction to Energy 0.622386 Eh
Thermal correction to Enthalpy 0.623330 Eh
Thermal correction to Gibbs Free Energy 0.521306 Eh
Sum of electronic and zero-point Energies -2158.028631 Eh
Sum of electronic and thermal Energies -2157.992592 Eh
Sum of electronic and thermal Enthalpies -2157.991647 Eh
Sum of electronic and thermal Free Energies -2158.093671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6496 2.4696 -0.9260 3.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5794 -217.8721 -211.4670 -13.1146 -0.2799 0.0798

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