GENERAL INFO

Title: /DT-BM DT-BM-INT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93404
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C14H13ClN4O6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 2.453000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1672.34538350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9802 -7.3022 3.3031 8.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8464 -192.9505 -165.8614 -21.5747 8.6634 30.2745

JOB |

Energies

Energy Value Units
SCF Done: -1672.34538350 Eh
Zero-point correction 0.273253 Eh
Thermal correction to Energy 0.296037 Eh
Thermal correction to Enthalpy 0.296981 Eh
Thermal correction to Gibbs Free Energy 0.214700 Eh
Sum of electronic and zero-point Energies -1672.072131 Eh
Sum of electronic and thermal Energies -1672.049347 Eh
Sum of electronic and thermal Enthalpies -1672.048403 Eh
Sum of electronic and thermal Free Energies -1672.130684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9802 -7.3021 3.3031 8.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8468 -192.9504 -165.8614 -21.5746 8.6635 30.2745

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