GENERAL INFO

Title: /Silver Adduct_B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/921
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -1804.21061978 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0145 -1.6157 -2.6875 5.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1683 -216.5609 -225.9274 -4.1104 21.1908 -9.9918

JOB |

Energies

Energy Value Units
SCF Done: -1804.21061978 Eh
Zero-point correction 0.728804 Eh
Thermal correction to Energy 0.772869 Eh
Thermal correction to Enthalpy 0.773814 Eh
Thermal correction to Gibbs Free Energy 0.650865 Eh
Sum of electronic and zero-point Energies -1803.481816 Eh
Sum of electronic and thermal Energies -1803.437750 Eh
Sum of electronic and thermal Enthalpies -1803.436806 Eh
Sum of electronic and thermal Free Energies -1803.559755 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8901 -0.9903 -2.8714 5.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2325 -213.8900 -226.5706 -6.5135 20.0384 -11.6863

Report data Creative Commons License
This HTML file Creative Commons License