GENERAL INFO

Title: TS5C3(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286276
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C24H21ClN2O3Ru
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1814.91882312 Eh

Spin

S^2

S**2 before annihilation = 2.0225

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6996 3.6905 -3.1036 4.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8976 -167.5113 -220.8961 23.7471 2.8949 -10.7074

JOB |

Energies

Energy Value Units
SCF Done: -1814.91882312 Eh
Zero-point correction 0.402624 Eh
Thermal correction to Energy 0.429613 Eh
Thermal correction to Enthalpy 0.430557 Eh
Thermal correction to Gibbs Free Energy 0.342818 Eh
Sum of electronic and zero-point Energies -1814.516199 Eh
Sum of electronic and thermal Energies -1814.489210 Eh
Sum of electronic and thermal Enthalpies -1814.488266 Eh
Sum of electronic and thermal Free Energies -1814.576005 Eh

Spin

S^2

S**2 before annihilation = 2.0225

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6996 3.6905 -3.1036 4.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8976 -167.5113 -220.8961 23.7471 2.8949 -10.7074

Report data Creative Commons License
This HTML file Creative Commons License