GENERAL INFO

Title: cyanazine_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298555
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: -1139.79074159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5099 0.9689 4.0537 6.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1043 -82.6958 -110.2564 17.8733 -13.5460 -0.3720

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Energies

Energy Value Units
SCF Done: -1139.79074159 Eh
Zero-point correction 0.228134 Eh
Thermal correction to Energy 0.244571 Eh
Thermal correction to Enthalpy 0.245515 Eh
Thermal correction to Gibbs Free Energy 0.183727 Eh
Sum of electronic and zero-point Energies -1139.562608 Eh
Sum of electronic and thermal Energies -1139.546171 Eh
Sum of electronic and thermal Enthalpies -1139.545226 Eh
Sum of electronic and thermal Free Energies -1139.607014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5099 0.9689 4.0537 6.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1043 -82.6958 -110.2564 17.8733 -13.5460 -0.3720

JOB |

Energies

Energy Value Units
SCF Done: -1139.79074159 Eh

Energy Value Units
HF -1139.7907416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5099 0.9689 4.0537 6.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1043 -82.6958 -110.2564 17.8733 -13.5459 -0.3721

JOB |

Energies

Energy Value Units
SCF Done: -1139.79074159 Eh

Energy Value Units
HF -1139.7907416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5099 0.9689 4.0537 6.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1043 -82.6958 -110.2564 17.8733 -13.5459 -0.3721

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1139.84191925 Eh

Energy Value Units
HF -1139.8419193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4092 0.9222 4.0496 6.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5612 -82.3577 -109.9237 17.7516 -13.5662 -0.4194

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