GENERAL INFO

Title: /OPTFREQ TS_A1A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1080
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 25 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: -2368.75661508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9346 -2.0170 0.9305 9.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8292 -185.9171 -198.9099 11.2000 -8.1618 -0.7819

JOB |

Energies

Energy Value Units
SCF Done: -2368.75661508 Eh
Zero-point correction 0.521775 Eh
Thermal correction to Energy 0.557448 Eh
Thermal correction to Enthalpy 0.558393 Eh
Thermal correction to Gibbs Free Energy 0.455903 Eh
Sum of electronic and zero-point Energies -2368.234840 Eh
Sum of electronic and thermal Energies -2368.199167 Eh
Sum of electronic and thermal Enthalpies -2368.198223 Eh
Sum of electronic and thermal Free Energies -2368.300712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9346 -2.0170 0.9305 9.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8293 -185.9172 -198.9099 11.2000 -8.1618 -0.7819

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