GENERAL INFO

Title: /OPTFREQ TS_A3A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1079
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 85 H 33 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: -4655.27451617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2639 1.6833 -0.7783 19.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.5402 -481.0537 -526.3884 -2.2284 0.2297 -2.4090

JOB |

Energies

Energy Value Units
SCF Done: -4655.27451617 Eh
Zero-point correction 0.902284 Eh
Thermal correction to Energy 0.958748 Eh
Thermal correction to Enthalpy 0.959692 Eh
Thermal correction to Gibbs Free Energy 0.820726 Eh
Sum of electronic and zero-point Energies -4654.372232 Eh
Sum of electronic and thermal Energies -4654.315768 Eh
Sum of electronic and thermal Enthalpies -4654.314824 Eh
Sum of electronic and thermal Free Energies -4654.453790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2136 1.6521 -0.7705 19.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.4928 -481.1354 -526.3801 -2.2626 0.2491 -2.3832

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