GENERAL INFO

Title: anilazine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400592
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H5Cl3N4
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: -1945.85017277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3698 -3.0908 -1.9076 7.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3808 -111.1489 -109.5766 0.0505 6.1958 5.1156

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Energies

Energy Value Units
SCF Done: -1945.85017277 Eh
Zero-point correction 0.133221 Eh
Thermal correction to Energy 0.146633 Eh
Thermal correction to Enthalpy 0.147577 Eh
Thermal correction to Gibbs Free Energy 0.090573 Eh
Sum of electronic and zero-point Energies -1945.716951 Eh
Sum of electronic and thermal Energies -1945.703540 Eh
Sum of electronic and thermal Enthalpies -1945.702595 Eh
Sum of electronic and thermal Free Energies -1945.759599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3698 -3.0908 -1.9076 7.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3808 -111.1489 -109.5766 0.0505 6.1958 5.1156

JOB |

Energies

Energy Value Units
SCF Done: -1945.85017277 Eh

Energy Value Units
HF -1945.8501728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3698 -3.0908 -1.9076 7.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3808 -111.1489 -109.5766 0.0505 6.1958 5.1156

JOB |

Energies

Energy Value Units
SCF Done: -1945.85017277 Eh

Energy Value Units
HF -1945.8501728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3698 -3.0908 -1.9076 7.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3808 -111.1489 -109.5766 0.0505 6.1958 5.1156

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1945.90656310 Eh

Energy Value Units
HF -1945.9065631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2518 -3.0580 -1.8780 7.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8207 -110.3350 -109.2995 0.0947 6.0949 4.8904

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