GENERAL INFO

Title: 04_IX_opt_freq
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6264
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: -3442.16855801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7118 0.2136 -1.3645 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7903 -304.1169 -329.1620 -6.8059 -2.5577 3.0855

JOB |

Energies

Energy Value Units
SCF Done: -3442.16855801 Eh
Zero-point correction 0.821522 Eh
Thermal correction to Energy 0.925112 Eh
Thermal correction to Enthalpy 0.926452 Eh
Thermal correction to Gibbs Free Energy 0.662639 Eh
Sum of electronic and zero-point Energies -3441.347036 Eh
Sum of electronic and thermal Energies -3441.243446 Eh
Sum of electronic and thermal Enthalpies -3441.242106 Eh
Sum of electronic and thermal Free Energies -3441.505919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7119 0.2135 -1.3645 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7901 -304.1166 -329.1617 -6.8059 -2.5576 3.0856

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