GENERAL INFO

Title: /Silver ATS1_B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/928
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: -1804.21693480 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4397 -0.1253 -1.7856 3.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9302 -208.0565 -233.7205 -7.3943 2.4180 -9.9514

JOB |

Energies

Energy Value Units
SCF Done: -1804.21693480 Eh
Zero-point correction 0.729189 Eh
Thermal correction to Energy 0.772428 Eh
Thermal correction to Enthalpy 0.773372 Eh
Thermal correction to Gibbs Free Energy 0.653923 Eh
Sum of electronic and zero-point Energies -1803.487746 Eh
Sum of electronic and thermal Energies -1803.444507 Eh
Sum of electronic and thermal Enthalpies -1803.443563 Eh
Sum of electronic and thermal Free Energies -1803.563012 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0559 -0.9655 -1.6310 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5456 -212.4563 -231.4034 -6.5625 4.5120 -11.1060

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