GENERAL INFO

Title: /OPTFREQ A1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/708
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: -3674.24208463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 -2.0514 2.3453 3.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.0220 -355.3894 -357.5121 -16.9924 -2.9269 5.7206

JOB |

Energies

Energy Value Units
SCF Done: -3674.24208463 Eh
Zero-point correction 0.912750 Eh
Thermal correction to Energy 0.971010 Eh
Thermal correction to Enthalpy 0.971954 Eh
Thermal correction to Gibbs Free Energy 0.819339 Eh
Sum of electronic and zero-point Energies -3673.329334 Eh
Sum of electronic and thermal Energies -3673.271075 Eh
Sum of electronic and thermal Enthalpies -3673.270131 Eh
Sum of electronic and thermal Free Energies -3673.422745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1250 -2.0514 2.3453 3.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.0227 -355.3905 -357.5129 -16.9928 -2.9267 5.7204

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