GENERAL INFO

Title: /Uncatalyzed Nitrene/Solvent TS1_Conf1_Nitrene_Uncat_Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500963
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C13H15NO2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -709.546302870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8586 -2.1088 0.0002 6.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1526 -92.0832 -93.2375 7.0176 -0.0010 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -709.546302870 Eh
Zero-point correction 0.256819 Eh
Thermal correction to Energy 0.270080 Eh
Thermal correction to Enthalpy 0.271024 Eh
Thermal correction to Gibbs Free Energy 0.215266 Eh
Sum of electronic and zero-point Energies -709.289484 Eh
Sum of electronic and thermal Energies -709.276223 Eh
Sum of electronic and thermal Enthalpies -709.275279 Eh
Sum of electronic and thermal Free Energies -709.331037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8586 -2.1088 0.0002 6.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1526 -92.0832 -93.2375 7.0176 -0.0010 0.0007

Report data Creative Commons License
This HTML file Creative Commons License