GENERAL INFO

Title: /Uncatalyzed Nitrene/Solvent Oxazolidione_Nitrene_Uncat_Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500966
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: -709.680052735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7743 -0.4719 -0.9709 5.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8508 -87.2145 -93.4312 3.1260 1.5026 -1.1192

JOB |

Energies

Energy Value Units
SCF Done: -709.680052735 Eh
Zero-point correction 0.261908 Eh
Thermal correction to Energy 0.274769 Eh
Thermal correction to Enthalpy 0.275714 Eh
Thermal correction to Gibbs Free Energy 0.221806 Eh
Sum of electronic and zero-point Energies -709.418145 Eh
Sum of electronic and thermal Energies -709.405283 Eh
Sum of electronic and thermal Enthalpies -709.404339 Eh
Sum of electronic and thermal Free Energies -709.458247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7743 -0.4719 -0.9709 5.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8508 -87.2145 -93.4312 3.1259 1.5026 -1.1192

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