GENERAL INFO

Title: 3-Dihydrodiscorhabdin-C_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479156
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: -6082.00144486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.1368 18.9747 -4.0808 50.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
147.8234 -51.3394 -135.9410 108.1907 -30.4596 -17.2926

JOB |

Energies

Energy Value Units
SCF Done: -6082.00144486 Eh
Zero-point correction 0.303687 Eh
Thermal correction to Energy 0.322665 Eh
Thermal correction to Enthalpy 0.323609 Eh
Thermal correction to Gibbs Free Energy 0.255453 Eh
Sum of electronic and zero-point Energies -6081.697758 Eh
Sum of electronic and thermal Energies -6081.678780 Eh
Sum of electronic and thermal Enthalpies -6081.677835 Eh
Sum of electronic and thermal Free Energies -6081.745992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.1368 18.9747 -4.0808 50.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
147.8234 -51.3394 -135.9410 108.1907 -30.4596 -17.2926

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