GENERAL INFO

Title: /OPTFREQ TS_A4PA5P_ENDO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/669
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 64 H 57 N 1 O 4 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: -4020.15249285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5735 0.5243 2.3445 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.5434 -407.1888 -398.4903 29.9348 9.9150 -0.7686

JOB |

Energies

Energy Value Units
SCF Done: -4020.15249285 Eh
Zero-point correction 1.044046 Eh
Thermal correction to Energy 1.108041 Eh
Thermal correction to Enthalpy 1.108985 Eh
Thermal correction to Gibbs Free Energy 0.942224 Eh
Sum of electronic and zero-point Energies -4019.108447 Eh
Sum of electronic and thermal Energies -4019.044452 Eh
Sum of electronic and thermal Enthalpies -4019.043508 Eh
Sum of electronic and thermal Free Energies -4019.210269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5735 0.5243 2.3445 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.5426 -407.1879 -398.4899 29.9348 9.9148 -0.7686

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