GENERAL INFO

Title: /OPTFREQ A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/702
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 59 H 49 N 1 O 2 P 2 Rh 1 S 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3674.31017353 Eh
Zero-point correction 0.916328 Eh
Thermal correction to Energy 0.973822 Eh
Thermal correction to Enthalpy 0.974767 Eh
Thermal correction to Gibbs Free Energy 0.823294 Eh
Sum of electronic and zero-point Energies -3673.393845 Eh
Sum of electronic and thermal Energies -3673.336351 Eh
Sum of electronic and thermal Enthalpies -3673.335407 Eh
Sum of electronic and thermal Free Energies -3673.486880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6381 0.6240 3.3272 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.3014 -348.2921 -369.5427 -13.2671 -6.5026 -2.6752

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