GENERAL INFO

Title: Dicationic_Conf2_Cyclopropane_TS3_IRC_Reverse_IntE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479155
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H13BrN3OS
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.21173399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1436 -2.1587 1.9355 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1764 -109.5524 -148.7823 7.7261 -3.4936 -9.8111

JOB |

Energies

Energy Value Units
SCF Done: -3905.21173399 Eh
Zero-point correction 0.284985 Eh
Thermal correction to Energy 0.301861 Eh
Thermal correction to Enthalpy 0.302805 Eh
Thermal correction to Gibbs Free Energy 0.240690 Eh
Sum of electronic and zero-point Energies -3904.926749 Eh
Sum of electronic and thermal Energies -3904.909873 Eh
Sum of electronic and thermal Enthalpies -3904.908929 Eh
Sum of electronic and thermal Free Energies -3904.971044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1436 -2.1587 1.9355 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1764 -109.5524 -148.7823 7.7261 -3.4936 -9.8111

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