GENERAL INFO

Title: 3-Dihydrodiscorhabdin-C_TS2_Reverse_IRC_IntC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479165
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: -6082.02441620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6428 -0.6209 -2.5115 5.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6077 -100.8619 -118.0754 9.9244 -30.0831 -25.0043

JOB |

Energies

Energy Value Units
SCF Done: -6082.02441620 Eh
Zero-point correction 0.305004 Eh
Thermal correction to Energy 0.324429 Eh
Thermal correction to Enthalpy 0.325373 Eh
Thermal correction to Gibbs Free Energy 0.255801 Eh
Sum of electronic and zero-point Energies -6081.719413 Eh
Sum of electronic and thermal Energies -6081.699987 Eh
Sum of electronic and thermal Enthalpies -6081.699043 Eh
Sum of electronic and thermal Free Energies -6081.768616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6428 -0.6209 -2.5115 5.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6077 -100.8619 -118.0754 9.9244 -30.0831 -25.0043

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