GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc TS1_Conf1_EtOAc_IRC_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500926
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H27NO10Rh2
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

JOB |

Energies

Energy Value Units
SCF Done: -1842.85957299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1721 -1.1681 1.4599 5.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8027 -229.4939 -210.1856 -2.8274 -9.9108 -11.4491

JOB |

Energies

Energy Value Units
SCF Done: -1842.85957299 Eh
Zero-point correction 0.469415 Eh
Thermal correction to Energy 0.508032 Eh
Thermal correction to Enthalpy 0.508976 Eh
Thermal correction to Gibbs Free Energy 0.393785 Eh
Sum of electronic and zero-point Energies -1842.390158 Eh
Sum of electronic and thermal Energies -1842.351541 Eh
Sum of electronic and thermal Enthalpies -1842.350597 Eh
Sum of electronic and thermal Free Energies -1842.465788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1721 -1.1681 1.4599 5.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8026 -229.4939 -210.1856 -2.8275 -9.9108 -11.4491

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