GENERAL INFO

Title: /Silver AInt2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/927
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: -1804.24799492 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3499 1.3041 -1.3750 1.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3108 -228.4836 -224.3897 7.0104 -5.5465 7.0492

JOB |

Energies

Energy Value Units
SCF Done: -1804.24799492 Eh
Zero-point correction 0.731443 Eh
Thermal correction to Energy 0.774646 Eh
Thermal correction to Enthalpy 0.775590 Eh
Thermal correction to Gibbs Free Energy 0.656939 Eh
Sum of electronic and zero-point Energies -1803.516552 Eh
Sum of electronic and thermal Energies -1803.473349 Eh
Sum of electronic and thermal Enthalpies -1803.472405 Eh
Sum of electronic and thermal Free Energies -1803.591056 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3223 1.3282 -1.3644 1.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1246 -228.7449 -224.2717 6.9702 -5.4195 6.9398

Report data Creative Commons License
This HTML file Creative Commons License