GENERAL INFO

Title: /Silver IInt2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 9 O 2
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: -1804.29182918 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9270 -3.4394 2.5526 4.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8219 -223.3457 -226.5666 4.3731 -3.9687 9.9378

JOB |

Energies

Energy Value Units
SCF Done: -1804.29182918 Eh
Zero-point correction 0.731107 Eh
Thermal correction to Energy 0.775062 Eh
Thermal correction to Enthalpy 0.776006 Eh
Thermal correction to Gibbs Free Energy 0.653243 Eh
Sum of electronic and zero-point Energies -1803.560722 Eh
Sum of electronic and thermal Energies -1803.516767 Eh
Sum of electronic and thermal Enthalpies -1803.515823 Eh
Sum of electronic and thermal Free Energies -1803.638586 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7861 -2.5235 -0.4569 3.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1922 -236.1401 -217.0955 8.9661 -0.5909 -4.4495

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