GENERAL INFO

Title: /OPTFREQ B2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1089
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artigas, Albert
Formula: C 85 H 33 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: -4655.26763460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9099 2.6274 0.3908 17.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.3232 -479.7148 -528.5013 -10.1905 -7.1464 3.2940

JOB |

Energies

Energy Value Units
SCF Done: -4655.26763460 Eh
Zero-point correction 0.902847 Eh
Thermal correction to Energy 0.960878 Eh
Thermal correction to Enthalpy 0.961822 Eh
Thermal correction to Gibbs Free Energy 0.819127 Eh
Sum of electronic and zero-point Energies -4654.364788 Eh
Sum of electronic and thermal Energies -4654.306757 Eh
Sum of electronic and thermal Enthalpies -4654.305813 Eh
Sum of electronic and thermal Free Energies -4654.448508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9575 1.4629 0.9365 18.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.5055 -484.3171 -527.4791 -9.8665 -3.5983 0.6025

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