GENERAL INFO

Title: /Uncatalyzed Nitrene/Gasphase R_Nitrene_Uncat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500947
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: -709.538065224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0005 -1.3911 -0.3677 5.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2867 -94.9466 -91.4492 6.7450 1.8661 -3.0097

JOB |

Energies

Energy Value Units
SCF Done: -709.538065224 Eh
Zero-point correction 0.259302 Eh
Thermal correction to Energy 0.273232 Eh
Thermal correction to Enthalpy 0.274177 Eh
Thermal correction to Gibbs Free Energy 0.216998 Eh
Sum of electronic and zero-point Energies -709.278763 Eh
Sum of electronic and thermal Energies -709.264833 Eh
Sum of electronic and thermal Enthalpies -709.263889 Eh
Sum of electronic and thermal Free Energies -709.321068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0005 -1.3911 -0.3677 5.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2866 -94.9466 -91.4491 6.7450 1.8661 -3.0097

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