GENERAL INFO

Title: /Uncatalyzed Nitrene/Solvent Fragmented_Nitrene_Uncat_Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500965
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: -709.679075310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2179 -2.8759 0.6537 6.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7375 -94.9442 -90.9520 -8.7801 -0.7329 -4.3295

JOB |

Energies

Energy Value Units
SCF Done: -709.679075311 Eh
Zero-point correction 0.256669 Eh
Thermal correction to Energy 0.271927 Eh
Thermal correction to Enthalpy 0.272871 Eh
Thermal correction to Gibbs Free Energy 0.210037 Eh
Sum of electronic and zero-point Energies -709.422406 Eh
Sum of electronic and thermal Energies -709.407148 Eh
Sum of electronic and thermal Enthalpies -709.406204 Eh
Sum of electronic and thermal Free Energies -709.469039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2179 -2.8759 0.6537 6.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7375 -94.9442 -90.9520 -8.7801 -0.7329 -4.3295

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