GENERAL INFO

Title: Dicationic_Conf2_Cyclopropane_TS3_IRC_Forward_IntD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479154
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: -3905.18478406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0603 -3.0027 3.4352 7.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1115 -109.9388 -145.3875 9.0075 -9.1940 -14.8522

JOB |

Energies

Energy Value Units
SCF Done: -3905.18478406 Eh
Zero-point correction 0.282300 Eh
Thermal correction to Energy 0.300298 Eh
Thermal correction to Enthalpy 0.301243 Eh
Thermal correction to Gibbs Free Energy 0.235755 Eh
Sum of electronic and zero-point Energies -3904.902484 Eh
Sum of electronic and thermal Energies -3904.884486 Eh
Sum of electronic and thermal Enthalpies -3904.883541 Eh
Sum of electronic and thermal Free Energies -3904.949029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0603 -3.0027 3.4352 7.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1115 -109.9387 -145.3875 9.0075 -9.1940 -14.8522

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