GENERAL INFO

Title: TOL_metallocarbene7_BS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C41H51BCuN7
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2196.31894013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0318 -4.7856 -3.2691 5.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7065 -382.7445 -340.6091 -38.4601 -27.8556 -61.1670

JOB |

Energies

Energy Value Units
SCF Done: -2196.31894013 Eh
Zero-point correction 0.833874 Eh
Thermal correction to Energy 0.886071 Eh
Thermal correction to Enthalpy 0.887015 Eh
Thermal correction to Gibbs Free Energy 0.747549 Eh
Sum of electronic and zero-point Energies -2195.485066 Eh
Sum of electronic and thermal Energies -2195.432870 Eh
Sum of electronic and thermal Enthalpies -2195.431925 Eh
Sum of electronic and thermal Free Energies -2195.571391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0318 -4.7856 -3.2691 5.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7065 -382.7445 -340.6091 -38.4601 -27.8556 -61.1669

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