GENERAL INFO

Title: DCM_metallocarbene6_BS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C41H51BCuN7
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2197.37477054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1139 -6.2804 -4.2016 7.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2624 -407.9377 -352.8132 -50.1470 -35.0717 -80.6807

JOB |

Energies

Energy Value Units
SCF Done: -2197.37477054 Eh
Zero-point correction 0.854721 Eh
Thermal correction to Energy 0.906335 Eh
Thermal correction to Enthalpy 0.907279 Eh
Thermal correction to Gibbs Free Energy 0.767509 Eh
Sum of electronic and zero-point Energies -2196.520049 Eh
Sum of electronic and thermal Energies -2196.468436 Eh
Sum of electronic and thermal Enthalpies -2196.467492 Eh
Sum of electronic and thermal Free Energies -2196.607261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1139 -6.2804 -4.2016 7.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2624 -407.9377 -352.8132 -50.1470 -35.0717 -80.6807

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