GENERAL INFO

Title: /OPTFREQ TS_A3PB1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/678
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: -3674.24887146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7858 -2.4167 3.0604 4.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7874 -359.2871 -361.1562 -16.6366 0.8092 5.1313

JOB |

Energies

Energy Value Units
SCF Done: -3674.24887146 Eh
Zero-point correction 0.909882 Eh
Thermal correction to Energy 0.967320 Eh
Thermal correction to Enthalpy 0.968265 Eh
Thermal correction to Gibbs Free Energy 0.816973 Eh
Sum of electronic and zero-point Energies -3673.338990 Eh
Sum of electronic and thermal Energies -3673.281551 Eh
Sum of electronic and thermal Enthalpies -3673.280607 Eh
Sum of electronic and thermal Free Energies -3673.431899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7858 -2.4166 3.0606 4.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7865 -359.2869 -361.1557 -16.6360 0.8094 5.1316

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