GENERAL INFO

Title: cyanazine_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298553
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: -1139.78893682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0134 -8.0286 -4.4609 9.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1767 -101.8962 -110.6919 6.0121 14.4022 -0.5183

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Energies

Energy Value Units
SCF Done: -1139.78893682 Eh
Zero-point correction 0.228020 Eh
Thermal correction to Energy 0.244532 Eh
Thermal correction to Enthalpy 0.245476 Eh
Thermal correction to Gibbs Free Energy 0.183021 Eh
Sum of electronic and zero-point Energies -1139.560917 Eh
Sum of electronic and thermal Energies -1139.544405 Eh
Sum of electronic and thermal Enthalpies -1139.543461 Eh
Sum of electronic and thermal Free Energies -1139.605916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0134 -8.0286 -4.4609 9.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1767 -101.8962 -110.6919 6.0121 14.4022 -0.5183

JOB |

Energies

Energy Value Units
SCF Done: -1139.78893682 Eh

Energy Value Units
HF -1139.7889368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0134 -8.0286 -4.4609 9.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1767 -101.8962 -110.6919 6.0121 14.4022 -0.5183

JOB |

Energies

Energy Value Units
SCF Done: -1139.78893682 Eh

Energy Value Units
HF -1139.7889368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0134 -8.0286 -4.4609 9.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1767 -101.8962 -110.6919 6.0121 14.4022 -0.5183

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1139.84001384 Eh

Energy Value Units
HF -1139.8400138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0282 -7.9497 -4.4725 9.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0710 -101.3001 -110.3644 6.0370 14.3795 -0.4685

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