GENERAL INFO

Title: /Silver IInt1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 36 H 46 N 2 O 2 Ag 1
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: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -1804.26084176 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5023 -2.4716 -0.1728 2.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5771 -214.8354 -219.9573 -1.3019 2.2213 5.1939

JOB |

Energies

Energy Value Units
SCF Done: -1804.26084176 Eh
Zero-point correction 0.730660 Eh
Thermal correction to Energy 0.774626 Eh
Thermal correction to Enthalpy 0.775570 Eh
Thermal correction to Gibbs Free Energy 0.652768 Eh
Sum of electronic and zero-point Energies -1803.530182 Eh
Sum of electronic and thermal Energies -1803.486216 Eh
Sum of electronic and thermal Enthalpies -1803.485271 Eh
Sum of electronic and thermal Free Energies -1803.608074 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7773 -2.2785 1.0925 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4141 -207.3536 -225.3679 2.4760 2.1283 2.1992

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