GENERAL INFO

Title: TS4-dashdash
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216199
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H32N2O2Ru
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -1630.76532433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1155 2.4215 -0.2507 5.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6538 -246.6846 -233.5874 13.4185 1.9648 4.7525

JOB |

Energies

Energy Value Units
SCF Done: -1630.76532433 Eh
Zero-point correction 0.570229 Eh
Thermal correction to Energy 0.603442 Eh
Thermal correction to Enthalpy 0.604386 Eh
Thermal correction to Gibbs Free Energy 0.505582 Eh
Sum of electronic and zero-point Energies -1630.195096 Eh
Sum of electronic and thermal Energies -1630.161883 Eh
Sum of electronic and thermal Enthalpies -1630.160938 Eh
Sum of electronic and thermal Free Energies -1630.259742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1155 2.4215 -0.2507 5.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6538 -246.6846 -233.5874 13.4186 1.9648 4.7525

Report data Creative Commons License
This HTML file Creative Commons License