GENERAL INFO

Title: /ACET/OPTFREQ A3P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1023
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 40 H 34 Cl 1 P 2 Rh 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2798.09392815 Eh
Zero-point correction 0.611227 Eh
Thermal correction to Energy 0.653408 Eh
Thermal correction to Enthalpy 0.654353 Eh
Thermal correction to Gibbs Free Energy 0.535826 Eh
Sum of electronic and zero-point Energies -2797.482701 Eh
Sum of electronic and thermal Energies -2797.440520 Eh
Sum of electronic and thermal Enthalpies -2797.439576 Eh
Sum of electronic and thermal Free Energies -2797.558102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7438 5.4979 0.1114 5.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.3831 -283.2217 -276.0924 2.7071 0.9780 2.0756

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