GENERAL INFO

Title: /OPTFREQ C1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/691
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: -3674.28033868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0409 -2.8893 1.8102 3.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6764 -359.6876 -356.9415 -17.9896 -0.8194 6.1746

JOB |

Energies

Energy Value Units
SCF Done: -3674.28033868 Eh
Zero-point correction 0.916805 Eh
Thermal correction to Energy 0.973634 Eh
Thermal correction to Enthalpy 0.974578 Eh
Thermal correction to Gibbs Free Energy 0.822647 Eh
Sum of electronic and zero-point Energies -3673.363534 Eh
Sum of electronic and thermal Energies -3673.306705 Eh
Sum of electronic and thermal Enthalpies -3673.305761 Eh
Sum of electronic and thermal Free Energies -3673.457692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0409 -2.8893 1.8103 3.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6768 -359.6878 -356.9417 -17.9895 -0.8194 6.1746

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