GENERAL INFO

Title: Dicationic_Conf2_Cyclopropane_Constrained_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479144
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: -3905.41830367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3534 -0.5406 2.8016 7.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0196 -75.6694 -133.8632 10.3664 -15.1473 -12.4411

JOB |

Energies

Energy Value Units
SCF Done: -3905.41830367 Eh
Zero-point correction 0.293948 Eh
Thermal correction to Energy 0.310929 Eh
Thermal correction to Enthalpy 0.311873 Eh
Thermal correction to Gibbs Free Energy 0.248863 Eh
Sum of electronic and zero-point Energies -3905.124355 Eh
Sum of electronic and thermal Energies -3905.107375 Eh
Sum of electronic and thermal Enthalpies -3905.106431 Eh
Sum of electronic and thermal Free Energies -3905.169441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3534 -0.5406 2.8016 7.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0196 -75.6694 -133.8632 10.3664 -15.1473 -12.4411

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