GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1 R_Gasphase
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500908
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: -1842.73020706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8195 -1.8170 0.9241 3.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9971 -232.5798 -217.1693 -1.9714 4.9028 15.8035

JOB |

Energies

Energy Value Units
SCF Done: -1842.73020706 Eh
Zero-point correction 0.473095 Eh
Thermal correction to Energy 0.509699 Eh
Thermal correction to Enthalpy 0.510644 Eh
Thermal correction to Gibbs Free Energy 0.399534 Eh
Sum of electronic and zero-point Energies -1842.257112 Eh
Sum of electronic and thermal Energies -1842.220508 Eh
Sum of electronic and thermal Enthalpies -1842.219564 Eh
Sum of electronic and thermal Free Energies -1842.330673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8195 -1.8171 0.9241 3.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9970 -232.5799 -217.1693 -1.9712 4.9027 15.8035

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