GENERAL INFO

Title: terbuthylazine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403016
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H16ClN5
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: -1086.85570133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1299 3.6305 0.2951 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4337 -85.8448 -99.8645 12.7868 0.6193 1.3728

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Energies

Energy Value Units
SCF Done: -1086.85570133 Eh
Zero-point correction 0.257371 Eh
Thermal correction to Energy 0.273429 Eh
Thermal correction to Enthalpy 0.274373 Eh
Thermal correction to Gibbs Free Energy 0.213756 Eh
Sum of electronic and zero-point Energies -1086.598331 Eh
Sum of electronic and thermal Energies -1086.582273 Eh
Sum of electronic and thermal Enthalpies -1086.581328 Eh
Sum of electronic and thermal Free Energies -1086.641946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1299 3.6305 0.2951 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4336 -85.8448 -99.8645 12.7868 0.6193 1.3728

JOB |

Energies

Energy Value Units
SCF Done: -1086.85570133 Eh

Energy Value Units
HF -1086.8557013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1299 3.6305 0.2951 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4337 -85.8448 -99.8645 12.7868 0.6193 1.3728

JOB |

Energies

Energy Value Units
SCF Done: -1086.85570133 Eh

Energy Value Units
HF -1086.8557013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1299 3.6305 0.2951 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4337 -85.8448 -99.8645 12.7868 0.6193 1.3728

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1086.90276380 Eh

Energy Value Units
HF -1086.9027638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0415 3.5788 0.3001 7.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9415 -85.5583 -99.5629 12.6890 0.6289 1.4172

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