GENERAL INFO

Title: cyanazine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298558
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: -1139.79076648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4065 -0.1481 3.8929 5.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2568 -83.6560 -106.6493 -20.6267 9.7537 4.3657

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Energies

Energy Value Units
SCF Done: -1139.79076648 Eh
Zero-point correction 0.228220 Eh
Thermal correction to Energy 0.244645 Eh
Thermal correction to Enthalpy 0.245589 Eh
Thermal correction to Gibbs Free Energy 0.183665 Eh
Sum of electronic and zero-point Energies -1139.562547 Eh
Sum of electronic and thermal Energies -1139.546121 Eh
Sum of electronic and thermal Enthalpies -1139.545177 Eh
Sum of electronic and thermal Free Energies -1139.607101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4065 -0.1481 3.8929 5.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2568 -83.6560 -106.6493 -20.6267 9.7537 4.3657

JOB |

Energies

Energy Value Units
SCF Done: -1139.79076648 Eh

Energy Value Units
HF -1139.7907665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4065 -0.1481 3.8929 5.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2568 -83.6560 -106.6493 -20.6267 9.7537 4.3657

JOB |

Energies

Energy Value Units
SCF Done: -1139.79076648 Eh

Energy Value Units
HF -1139.7907665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4065 -0.1481 3.8929 5.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2568 -83.6560 -106.6493 -20.6267 9.7537 4.3657

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1139.84192879 Eh

Energy Value Units
HF -1139.8419288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3037 -0.1938 3.8935 5.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7103 -83.3233 -106.3185 -20.5115 9.7749 4.3903

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