GENERAL INFO

Title: Dicationic_Conf2_Cyclopropane_TS1_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479145
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H14BrN3OS
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.43116620 Eh
Zero-point correction 0.293620 Eh
Thermal correction to Energy 0.311267 Eh
Thermal correction to Enthalpy 0.312211 Eh
Thermal correction to Gibbs Free Energy 0.247831 Eh
Sum of electronic and zero-point Energies -3905.137546 Eh
Sum of electronic and thermal Energies -3905.119899 Eh
Sum of electronic and thermal Enthalpies -3905.118955 Eh
Sum of electronic and thermal Free Energies -3905.183335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1907 -0.4331 2.8514 7.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5157 -76.8091 -134.8742 11.5875 -13.0869 -12.5553

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