GENERAL INFO

Title: cyanazine_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403189
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1139.79029432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3597 1.1529 4.0035 6.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8459 -88.4143 -108.0634 23.2463 -11.1038 4.0058

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Energies

Energy Value Units
SCF Done: -1139.79029432 Eh
Zero-point correction 0.227702 Eh
Thermal correction to Energy 0.244383 Eh
Thermal correction to Enthalpy 0.245327 Eh
Thermal correction to Gibbs Free Energy 0.182304 Eh
Sum of electronic and zero-point Energies -1139.562592 Eh
Sum of electronic and thermal Energies -1139.545912 Eh
Sum of electronic and thermal Enthalpies -1139.544967 Eh
Sum of electronic and thermal Free Energies -1139.607991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3597 1.1529 4.0035 6.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8459 -88.4143 -108.0634 23.2463 -11.1038 4.0059

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Energies

Energy Value Units
SCF Done: -1139.79029432 Eh

Energy Value Units
HF -1139.7902943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3597 1.1529 4.0035 6.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8459 -88.4143 -108.0634 23.2463 -11.1038 4.0058

JOB |

Energies

Energy Value Units
SCF Done: -1139.79029432 Eh

Energy Value Units
HF -1139.7902943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3597 1.1529 4.0035 6.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8459 -88.4143 -108.0634 23.2463 -11.1038 4.0058

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1139.84154724 Eh

Energy Value Units
HF -1139.8415472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2660 1.0897 3.9987 5.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3698 -87.9958 -107.7315 23.1088 -11.1284 3.9871

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