GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru13_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312044
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C36H48Cl2N2Ru
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: -2512.80211319 Eh

Energy Value Units
HF -2512.8021132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6003 4.3152 -1.4963 5.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3901 -294.5810 -244.9094 -4.4020 -2.5367 -5.9995

JOB |

Energies

Energy Value Units
SCF Done: -2523.08292492 Eh

Energy Value Units
HF -2523.0829249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7373 4.1438 -0.4761 4.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8158 -286.9799 -244.5454 -2.7373 -0.1301 -5.7983

JOB |

Energies

Energy Value Units
SCF Done: -2523.08292492 Eh

Energy Value Units
HF -2523.0829249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7372 4.1440 -0.4764 4.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8153 -286.9803 -244.5441 -2.7376 -0.1307 -5.7982

JOB |

Energies

Energy Value Units
SCF Done: -2523.27974711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2205 2.8778 -0.2854 5.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7286 -283.8582 -248.7930 0.8945 -0.2314 -0.6732

JOB |

Energies

Energy Value Units
SCF Done: -2523.27974711 Eh
Zero-point correction 0.735139 Eh
Thermal correction to Energy 0.781682 Eh
Thermal correction to Enthalpy 0.782626 Eh
Thermal correction to Gibbs Free Energy 0.655931 Eh
Sum of electronic and zero-point Energies -2522.544608 Eh
Sum of electronic and thermal Energies -2522.498065 Eh
Sum of electronic and thermal Enthalpies -2522.497121 Eh
Sum of electronic and thermal Free Energies -2522.623816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2205 2.8778 -0.2854 5.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7286 -283.8582 -248.7930 0.8945 -0.2314 -0.6732

Report data Creative Commons License
This HTML file Creative Commons License