GENERAL INFO

Title: /OPTFREQ A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/707
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: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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

JOB |

Energies

Energy Value Units
SCF Done: -3674.29639001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5441 0.6074 2.1444 3.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3853 -358.3785 -364.1636 -9.3015 2.1883 -0.8995

JOB |

Energies

Energy Value Units
SCF Done: -3674.29639001 Eh
Zero-point correction 0.917515 Eh
Thermal correction to Energy 0.973737 Eh
Thermal correction to Enthalpy 0.974681 Eh
Thermal correction to Gibbs Free Energy 0.828326 Eh
Sum of electronic and zero-point Energies -3673.378875 Eh
Sum of electronic and thermal Energies -3673.322653 Eh
Sum of electronic and thermal Enthalpies -3673.321709 Eh
Sum of electronic and thermal Free Energies -3673.468064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5441 0.6075 2.1443 3.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3850 -358.3784 -364.1632 -9.3015 2.1882 -0.8995

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