GENERAL INFO

Title: /Uncatalyzed Nitrene/Solvent TS2_Conf1_Nitrene_Uncat_Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500964
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: -709.600703980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0431 -4.5160 -1.2576 6.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7985 -92.8508 -90.0207 10.5193 5.9016 -2.7331

JOB |

Energies

Energy Value Units
SCF Done: -709.600703980 Eh
Zero-point correction 0.256926 Eh
Thermal correction to Energy 0.270527 Eh
Thermal correction to Enthalpy 0.271472 Eh
Thermal correction to Gibbs Free Energy 0.215372 Eh
Sum of electronic and zero-point Energies -709.343778 Eh
Sum of electronic and thermal Energies -709.330177 Eh
Sum of electronic and thermal Enthalpies -709.329232 Eh
Sum of electronic and thermal Free Energies -709.385332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0431 -4.5160 -1.2576 6.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7985 -92.8509 -90.0207 10.5193 5.9016 -2.7331

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