GENERAL INFO

Title: I4s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C31H34BBr3N7O2AgS
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: -10019.8991070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9112 4.7809 12.2757 13.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.6863 -336.1693 -257.3914 -23.7074 -14.4769 -24.1569

JOB |

Energies

Energy Value Units
SCF Done: -10019.8991070 Eh
Zero-point correction 0.612727 Eh
Thermal correction to Energy 0.662145 Eh
Thermal correction to Enthalpy 0.663089 Eh
Thermal correction to Gibbs Free Energy 0.520982 Eh
Sum of electronic and zero-point Energies -10019.286380 Eh
Sum of electronic and thermal Energies -10019.236962 Eh
Sum of electronic and thermal Enthalpies -10019.236018 Eh
Sum of electronic and thermal Free Energies -10019.378125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9112 4.7809 12.2757 13.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.6864 -336.1694 -257.3916 -23.7074 -14.4769 -24.1569

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