GENERAL INFO

Title: /OPTFREQ TS_A1A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/687
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 TS
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: -3674.21402902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8267 0.4069 3.2296 4.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.4054 -356.0324 -362.5794 -11.3617 -0.6855 -4.3933

JOB |

Energies

Energy Value Units
SCF Done: -3674.21402902 Eh
Zero-point correction 0.912801 Eh
Thermal correction to Energy 0.969858 Eh
Thermal correction to Enthalpy 0.970802 Eh
Thermal correction to Gibbs Free Energy 0.821722 Eh
Sum of electronic and zero-point Energies -3673.301228 Eh
Sum of electronic and thermal Energies -3673.244171 Eh
Sum of electronic and thermal Enthalpies -3673.243227 Eh
Sum of electronic and thermal Free Energies -3673.392307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8267 0.4069 3.2295 4.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.4064 -356.0331 -362.5797 -11.3618 -0.6857 -4.3933

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