GENERAL INFO

Title: 01_Rh_1a_opt_freq
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6241
Program: Gaussian 16 ES64L-G16RevB.01
Author: Artigas, Albert
Formula: C51H45NO3P2RhS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 423.150 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: -3442.13932510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3577 -0.6357 -2.0207 2.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9523 -309.1512 -328.5870 -9.0065 -1.1196 -0.9148

JOB |

Energies

Energy Value Units
SCF Done: -3442.13932510 Eh
Zero-point correction 0.822481 Eh
Thermal correction to Energy 0.927669 Eh
Thermal correction to Enthalpy 0.929009 Eh
Thermal correction to Gibbs Free Energy 0.660816 Eh
Sum of electronic and zero-point Energies -3441.316844 Eh
Sum of electronic and thermal Energies -3441.211657 Eh
Sum of electronic and thermal Enthalpies -3441.210317 Eh
Sum of electronic and thermal Free Energies -3441.478509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3577 -0.6357 -2.0208 2.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9520 -309.1510 -328.5867 -9.0065 -1.1195 -0.9146

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