GENERAL INFO

Title: TS5C3(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286281
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C24H21ClN2O3Ru
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1814.94573620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5557 0.5949 -3.9021 3.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5197 -169.0800 -215.3899 19.4115 0.5264 -9.5920

JOB |

Energies

Energy Value Units
SCF Done: -1814.94573620 Eh
Zero-point correction 0.405194 Eh
Thermal correction to Energy 0.431897 Eh
Thermal correction to Enthalpy 0.432841 Eh
Thermal correction to Gibbs Free Energy 0.347180 Eh
Sum of electronic and zero-point Energies -1814.540543 Eh
Sum of electronic and thermal Energies -1814.513839 Eh
Sum of electronic and thermal Enthalpies -1814.512895 Eh
Sum of electronic and thermal Free Energies -1814.598556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5557 0.5949 -3.9021 3.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5198 -169.0800 -215.3899 19.4115 0.5264 -9.5920

Report data Creative Commons License
This HTML file Creative Commons License