GENERAL INFO

Title: cyanazine_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298557
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: -1139.79076645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4053 -0.1490 3.8945 5.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2480 -83.6529 -106.6540 -20.6180 9.7588 4.3604

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Energies

Energy Value Units
SCF Done: -1139.79076645 Eh
Zero-point correction 0.228220 Eh
Thermal correction to Energy 0.244645 Eh
Thermal correction to Enthalpy 0.245590 Eh
Thermal correction to Gibbs Free Energy 0.183662 Eh
Sum of electronic and zero-point Energies -1139.562546 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 -1139.607104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4053 -0.1490 3.8945 5.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2480 -83.6529 -106.6540 -20.6180 9.7588 4.3604

JOB |

Energies

Energy Value Units
SCF Done: -1139.79076645 Eh

Energy Value Units
HF -1139.7907664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4053 -0.1490 3.8945 5.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2480 -83.6529 -106.6541 -20.6180 9.7588 4.3604

JOB |

Energies

Energy Value Units
SCF Done: -1139.79076645 Eh

Energy Value Units
HF -1139.7907664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4053 -0.1490 3.8945 5.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2480 -83.6529 -106.6541 -20.6180 9.7588 4.3604

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1139.84192915 Eh

Energy Value Units
HF -1139.8419292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3025 -0.1946 3.8950 5.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7016 -83.3203 -106.3232 -20.5028 9.7800 4.3850

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