GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1 TS2_Conf1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500913
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H27NO10Rh2
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: -1842.77466095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5751 2.1312 1.5779 7.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4610 -229.3772 -210.8409 1.8727 -0.8570 4.5446

JOB |

Energies

Energy Value Units
SCF Done: -1842.77466095 Eh
Zero-point correction 0.472140 Eh
Thermal correction to Energy 0.508262 Eh
Thermal correction to Enthalpy 0.509206 Eh
Thermal correction to Gibbs Free Energy 0.402423 Eh
Sum of electronic and zero-point Energies -1842.302521 Eh
Sum of electronic and thermal Energies -1842.266399 Eh
Sum of electronic and thermal Enthalpies -1842.265454 Eh
Sum of electronic and thermal Free Energies -1842.372238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5751 2.1312 1.5779 7.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4610 -229.3771 -210.8409 1.8727 -0.8570 4.5446

Report data Creative Commons License
This HTML file Creative Commons License