GENERAL INFO

Title: /OPTFREQ TS_A3PPA4P_ENDO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/677
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: -4020.15948507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9092 0.4109 -2.3267 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.6124 -389.1610 -412.4287 26.4584 -3.9933 -16.5606

JOB |

Energies

Energy Value Units
SCF Done: -4020.15948507 Eh
Zero-point correction 1.043951 Eh
Thermal correction to Energy 1.107639 Eh
Thermal correction to Enthalpy 1.108583 Eh
Thermal correction to Gibbs Free Energy 0.943959 Eh
Sum of electronic and zero-point Energies -4019.115534 Eh
Sum of electronic and thermal Energies -4019.051846 Eh
Sum of electronic and thermal Enthalpies -4019.050902 Eh
Sum of electronic and thermal Free Energies -4019.215526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9092 0.4108 -2.3268 2.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.6120 -389.1600 -412.4285 26.4584 -3.9929 -16.5606

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