GENERAL INFO

Title: cyanazine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298556
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

JOB |

Energies

Energy Value Units
SCF Done: -1139.79076641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4027 -0.1504 3.8939 5.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2395 -83.6567 -106.6554 20.6133 -9.7597 4.3592

JOB |

Energies

Energy Value Units
SCF Done: -1139.79076641 Eh
Zero-point correction 0.228220 Eh
Thermal correction to Energy 0.244644 Eh
Thermal correction to Enthalpy 0.245588 Eh
Thermal correction to Gibbs Free Energy 0.183668 Eh
Sum of electronic and zero-point Energies -1139.562547 Eh
Sum of electronic and thermal Energies -1139.546123 Eh
Sum of electronic and thermal Enthalpies -1139.545178 Eh
Sum of electronic and thermal Free Energies -1139.607099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4027 -0.1504 3.8939 5.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2395 -83.6567 -106.6554 20.6133 -9.7597 4.3592

JOB |

Energies

Energy Value Units
SCF Done: -1139.79076641 Eh

Energy Value Units
HF -1139.7907664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4027 -0.1504 3.8939 5.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2395 -83.6567 -106.6554 20.6133 -9.7597 4.3592

JOB |

Energies

Energy Value Units
SCF Done: -1139.79076641 Eh

Energy Value Units
HF -1139.7907664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4027 -0.1504 3.8939 5.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2395 -83.6567 -106.6554 20.6133 -9.7597 4.3592

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1139.84192876 Eh

Energy Value Units
HF -1139.8419288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3000 -0.1960 3.8945 5.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6932 -83.3240 -106.3246 20.4982 -9.7808 4.3840

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