GENERAL INFO

Title: I2t_a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C31H34BBr3N7O2AgS
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -10019.8215343 Eh

Spin

S^2

S**2 before annihilation = 2.0162

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9875 2.0525 -2.4952 8.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4234 -333.7392 -344.9292 10.1971 16.5203 -1.6618

JOB |

Energies

Energy Value Units
SCF Done: -10019.8215343 Eh
Zero-point correction 0.611874 Eh
Thermal correction to Energy 0.660751 Eh
Thermal correction to Enthalpy 0.661696 Eh
Thermal correction to Gibbs Free Energy 0.524108 Eh
Sum of electronic and zero-point Energies -10019.209661 Eh
Sum of electronic and thermal Energies -10019.160783 Eh
Sum of electronic and thermal Enthalpies -10019.159839 Eh
Sum of electronic and thermal Free Energies -10019.297426 Eh

Spin

S^2

S**2 before annihilation = 2.0162

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9875 2.0525 -2.4952 8.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4235 -333.7392 -344.9293 10.1971 16.5203 -1.6618

Report data Creative Commons License
This HTML file Creative Commons License