GENERAL INFO

Title: 3-Dihydrodiscorhabdin-C_IntD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479166
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H14Br2N3O
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: -6081.83327958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1869 -2.8479 0.6027 9.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7268 -120.1437 -141.8466 11.8747 -17.5428 -22.2054

JOB |

Energies

Energy Value Units
SCF Done: -6081.83327958 Eh
Zero-point correction 0.294421 Eh
Thermal correction to Energy 0.313539 Eh
Thermal correction to Enthalpy 0.314483 Eh
Thermal correction to Gibbs Free Energy 0.245919 Eh
Sum of electronic and zero-point Energies -6081.538859 Eh
Sum of electronic and thermal Energies -6081.519740 Eh
Sum of electronic and thermal Enthalpies -6081.518796 Eh
Sum of electronic and thermal Free Energies -6081.587361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1869 -2.8479 0.6027 9.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7268 -120.1437 -141.8466 11.8747 -17.5428 -22.2054

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