GENERAL INFO

Title: /Uncatalyzed Nitrene/Solvent R_Nitrene_Uncat_Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500962
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C13H15NO2
Calculation type: Geometry optimization Minimum
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: -709.556433482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5541 -1.6698 0.4929 5.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8706 -94.5352 -91.0137 -7.7378 2.1897 3.4604

JOB |

Energies

Energy Value Units
SCF Done: -709.556433483 Eh
Zero-point correction 0.259228 Eh
Thermal correction to Energy 0.273142 Eh
Thermal correction to Enthalpy 0.274086 Eh
Thermal correction to Gibbs Free Energy 0.217049 Eh
Sum of electronic and zero-point Energies -709.297206 Eh
Sum of electronic and thermal Energies -709.283292 Eh
Sum of electronic and thermal Enthalpies -709.282347 Eh
Sum of electronic and thermal Free Energies -709.339384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5541 -1.6698 0.4929 5.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8706 -94.5352 -91.0137 -7.7378 2.1897 3.4604

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