GENERAL INFO

Title: D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C35H32BrNO9Rh2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -4878.65152673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2341 -5.2555 8.8684 19.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.3106 -265.2208 -308.9396 -62.7948 -25.1655 -25.1085

JOB |

Energies

Energy Value Units
SCF Done: -4878.65152673 Eh
Zero-point correction 0.605556 Eh
Thermal correction to Energy 0.652749 Eh
Thermal correction to Enthalpy 0.653693 Eh
Thermal correction to Gibbs Free Energy 0.521758 Eh
Sum of electronic and zero-point Energies -4878.045971 Eh
Sum of electronic and thermal Energies -4877.998778 Eh
Sum of electronic and thermal Enthalpies -4877.997834 Eh
Sum of electronic and thermal Free Energies -4878.129769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2340 -5.2555 8.8684 19.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.3106 -265.2209 -308.9396 -62.7948 -25.1654 -25.1085

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