GENERAL INFO

Title: /GeomOpt_PBEPBE M21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322046
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C26H34Cl2N2Ru
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: -2126.14512901 Eh

Energy Value Units
HF -2126.145129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1020 -0.2893 1.9953 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3655 -201.9427 -201.7942 19.6099 0.4758 1.7026

JOB |

Energies

Energy Value Units
SCF Done: -2134.22384966 Eh

Energy Value Units
HF -2134.2238497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 -0.3950 2.0292 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6417 -199.1273 -199.6056 16.1375 1.1171 2.1573

JOB |

Energies

Energy Value Units
SCF Done: -2134.22384966 Eh

Energy Value Units
HF -2134.2238497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 -0.3950 2.0292 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6417 -199.1273 -199.6055 16.1375 1.1171 2.1573

JOB |

Energies

Energy Value Units
SCF Done: -2134.22384900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3222 -0.3962 2.0284 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6351 -199.1560 -199.5846 16.1280 1.1125 2.1548

JOB |

Energies

Energy Value Units
SCF Done: -2134.22384900 Eh
Zero-point correction 0.521040 Eh
Thermal correction to Energy 0.557174 Eh
Thermal correction to Enthalpy 0.558118 Eh
Thermal correction to Gibbs Free Energy 0.451500 Eh
Sum of electronic and zero-point Energies -2133.702809 Eh
Sum of electronic and thermal Energies -2133.666675 Eh
Sum of electronic and thermal Enthalpies -2133.665731 Eh
Sum of electronic and thermal Free Energies -2133.772349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3222 -0.3962 2.0284 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6351 -199.1560 -199.5846 16.1280 1.1125 2.1548

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