GENERAL INFO

Title: /OPTFREQ A3P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/705
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: -3674.27944959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1018 2.8238 1.7446 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.9854 -353.0949 -361.9806 -21.4067 -0.3135 -2.6110

JOB |

Energies

Energy Value Units
SCF Done: -3674.27944959 Eh
Zero-point correction 0.913979 Eh
Thermal correction to Energy 0.971087 Eh
Thermal correction to Enthalpy 0.972031 Eh
Thermal correction to Gibbs Free Energy 0.820976 Eh
Sum of electronic and zero-point Energies -3673.365470 Eh
Sum of electronic and thermal Energies -3673.308363 Eh
Sum of electronic and thermal Enthalpies -3673.307419 Eh
Sum of electronic and thermal Free Energies -3673.458473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1018 2.8238 1.7446 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.9859 -353.0952 -361.9808 -21.4066 -0.3137 -2.6109

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