GENERAL INFO

Title: I3_TpAg(N2CHCO2Et)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C31H7BF27N8O2Ag
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 UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -4637.93935649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7360 -2.4583 -0.6890 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.4753 -388.4107 -400.3779 6.0316 3.1607 -7.5593

JOB |

Energies

Energy Value Units
SCF Done: -4637.93935649 Eh
Zero-point correction 0.387638 Eh
Thermal correction to Energy 0.452199 Eh
Thermal correction to Enthalpy 0.453143 Eh
Thermal correction to Gibbs Free Energy 0.282388 Eh
Sum of electronic and zero-point Energies -4637.551718 Eh
Sum of electronic and thermal Energies -4637.487158 Eh
Sum of electronic and thermal Enthalpies -4637.486214 Eh
Sum of electronic and thermal Free Energies -4637.656969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7361 -2.4582 -0.6890 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.4752 -388.4104 -400.3779 6.0314 3.1607 -7.5593

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