GENERAL INFO

Title: 3-Dihydrodiscorhabdin-C_TS1_Forward_IRC_IntB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479159
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H15Br2N3O
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -6082.02117992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4405 -0.3858 -1.2919 11.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8960 -83.8871 -134.7837 7.8286 -14.1347 -16.3290

JOB |

Energies

Energy Value Units
SCF Done: -6082.02117992 Eh
Zero-point correction 0.305659 Eh
Thermal correction to Energy 0.324822 Eh
Thermal correction to Enthalpy 0.325766 Eh
Thermal correction to Gibbs Free Energy 0.257020 Eh
Sum of electronic and zero-point Energies -6081.715521 Eh
Sum of electronic and thermal Energies -6081.696358 Eh
Sum of electronic and thermal Enthalpies -6081.695414 Eh
Sum of electronic and thermal Free Energies -6081.764159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4405 -0.3858 -1.2919 11.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8960 -83.8871 -134.7837 7.8286 -14.1347 -16.3290

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