GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru10_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312029
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C24H32Cl2N2Ru
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: -2049.23013466 Eh

Energy Value Units
HF -2049.2301347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9115 -0.1713 -1.5575 3.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2195 -213.3230 -189.6570 5.4187 -4.0219 -15.8644

JOB |

Energies

Energy Value Units
SCF Done: -2056.87765359 Eh

Energy Value Units
HF -2056.8776536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6432 -0.1054 -1.6635 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2832 -207.6193 -186.2238 5.0074 -4.3221 -13.3658

JOB |

Energies

Energy Value Units
SCF Done: -2056.87765359 Eh

Energy Value Units
HF -2056.8776536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6432 -0.1054 -1.6635 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2831 -207.6193 -186.2237 5.0074 -4.3221 -13.3658

JOB |

Energies

Energy Value Units
SCF Done: -2056.88096689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8346 -0.3609 -1.2453 4.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5259 -207.4226 -186.7550 4.8092 -3.0752 -12.4805

JOB |

Energies

Energy Value Units
SCF Done: -2056.88096689 Eh
Zero-point correction 0.488239 Eh
Thermal correction to Energy 0.522372 Eh
Thermal correction to Enthalpy 0.523316 Eh
Thermal correction to Gibbs Free Energy 0.420911 Eh
Sum of electronic and zero-point Energies -2056.392728 Eh
Sum of electronic and thermal Energies -2056.358595 Eh
Sum of electronic and thermal Enthalpies -2056.357651 Eh
Sum of electronic and thermal Free Energies -2056.460056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8346 -0.3610 -1.2453 4.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5259 -207.4226 -186.7550 4.8092 -3.0752 -12.4805

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