GENERAL INFO

Title: TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215825
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C24H29NRh
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1096.62195861 Eh
Zero-point correction 0.463936 Eh
Thermal correction to Energy 0.509894 Eh
Thermal correction to Enthalpy 0.511171 Eh
Thermal correction to Gibbs Free Energy 0.379177 Eh
Sum of electronic and zero-point Energies -1096.158023 Eh
Sum of electronic and thermal Energies -1096.112065 Eh
Sum of electronic and thermal Enthalpies -1096.110788 Eh
Sum of electronic and thermal Free Energies -1096.242781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2735 1.3751 -0.0816 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6206 -129.2483 -156.7512 2.7737 1.8240 -1.4420

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