GENERAL INFO

Title: Dicationic_Conf2_Cyclopropane_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479146
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H14BrN3OS
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.42514828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.4099 18.5329 -4.1891 50.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
142.4135 -44.5804 -131.2757 99.3382 -31.1732 -22.5299

JOB |

Energies

Energy Value Units
SCF Done: -3905.42514828 Eh
Zero-point correction 0.293299 Eh
Thermal correction to Energy 0.310858 Eh
Thermal correction to Enthalpy 0.311802 Eh
Thermal correction to Gibbs Free Energy 0.247624 Eh
Sum of electronic and zero-point Energies -3905.131849 Eh
Sum of electronic and thermal Energies -3905.114291 Eh
Sum of electronic and thermal Enthalpies -3905.113346 Eh
Sum of electronic and thermal Free Energies -3905.177524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.4099 18.5329 -4.1891 50.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
142.4135 -44.5804 -131.2757 99.3382 -31.1732 -22.5299

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