GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc TS2_Conf1_EtOAc_Fragmented
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500929
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: -1842.87060121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2853 0.5405 0.8040 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0480 -234.5040 -209.3086 -4.8602 1.2850 3.2235

JOB |

Energies

Energy Value Units
SCF Done: -1842.87060121 Eh
Zero-point correction 0.470199 Eh
Thermal correction to Energy 0.508489 Eh
Thermal correction to Enthalpy 0.509433 Eh
Thermal correction to Gibbs Free Energy 0.395939 Eh
Sum of electronic and zero-point Energies -1842.400402 Eh
Sum of electronic and thermal Energies -1842.362112 Eh
Sum of electronic and thermal Enthalpies -1842.361168 Eh
Sum of electronic and thermal Free Energies -1842.474662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2853 0.5405 0.8040 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0479 -234.5040 -209.3086 -4.8602 1.2850 3.2234

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