GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru19_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312041
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C26H36Cl2N2Ru
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -2135.42326362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7733 0.0013 0.8546 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2269 -223.5028 -198.2889 2.5227 -0.5624 -11.1551

JOB |

Energies

Energy Value Units
SCF Done: -2135.42319136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7606 0.0135 0.8767 2.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1997 -223.8872 -197.7955 2.3426 -0.6736 -10.8615

JOB |

Energies

Energy Value Units
SCF Done: -2135.42319136 Eh
Zero-point correction 0.543523 Eh
Thermal correction to Energy 0.580435 Eh
Thermal correction to Enthalpy 0.581380 Eh
Thermal correction to Gibbs Free Energy 0.472817 Eh
Sum of electronic and zero-point Energies -2134.879669 Eh
Sum of electronic and thermal Energies -2134.842756 Eh
Sum of electronic and thermal Enthalpies -2134.841812 Eh
Sum of electronic and thermal Free Energies -2134.950375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7606 0.0135 0.8767 2.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1997 -223.8872 -197.7955 2.3426 -0.6736 -10.8615

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