GENERAL INFO

Title: 3-Dihydrodiscorhabdin-C_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479161
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H15Br2N3O
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: -6082.01653646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6334 -0.1565 -2.0060 8.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6056 -86.2991 -132.8626 8.9952 -12.9108 -15.6594

JOB |

Energies

Energy Value Units
SCF Done: -6082.01653646 Eh
Zero-point correction 0.304685 Eh
Thermal correction to Energy 0.323517 Eh
Thermal correction to Enthalpy 0.324461 Eh
Thermal correction to Gibbs Free Energy 0.256400 Eh
Sum of electronic and zero-point Energies -6081.711852 Eh
Sum of electronic and thermal Energies -6081.693020 Eh
Sum of electronic and thermal Enthalpies -6081.692076 Eh
Sum of electronic and thermal Free Energies -6081.760136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6334 -0.1565 -2.0060 8.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6056 -86.2991 -132.8626 8.9952 -12.9108 -15.6594

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