GENERAL INFO

Title: /OPTFREQ A3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/706
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: -3674.28198236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6474 -2.0553 2.6096 4.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9461 -356.9103 -364.4817 -17.8757 1.4743 3.1814

JOB |

Energies

Energy Value Units
SCF Done: -3674.28198236 Eh
Zero-point correction 0.913466 Eh
Thermal correction to Energy 0.970613 Eh
Thermal correction to Enthalpy 0.971557 Eh
Thermal correction to Gibbs Free Energy 0.821751 Eh
Sum of electronic and zero-point Energies -3673.368517 Eh
Sum of electronic and thermal Energies -3673.311370 Eh
Sum of electronic and thermal Enthalpies -3673.310426 Eh
Sum of electronic and thermal Free Energies -3673.460231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6475 -2.0553 2.6096 4.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9473 -356.9110 -364.4823 -17.8758 1.4743 3.1812

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