GENERAL INFO

Title: terbuthylazine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403018
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: -1086.85570141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1272 3.6299 0.2908 7.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4224 -85.8517 -99.8694 12.7823 0.6156 1.3644

JOB |

Energies

Energy Value Units
SCF Done: -1086.85570141 Eh
Zero-point correction 0.257375 Eh
Thermal correction to Energy 0.273433 Eh
Thermal correction to Enthalpy 0.274378 Eh
Thermal correction to Gibbs Free Energy 0.213755 Eh
Sum of electronic and zero-point Energies -1086.598327 Eh
Sum of electronic and thermal Energies -1086.582268 Eh
Sum of electronic and thermal Enthalpies -1086.581324 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
-6.1272 3.6299 0.2908 7.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4224 -85.8518 -99.8694 12.7823 0.6156 1.3644

JOB |

Energies

Energy Value Units
SCF Done: -1086.85570141 Eh

Energy Value Units
HF -1086.8557014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1272 3.6299 0.2908 7.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4224 -85.8517 -99.8694 12.7823 0.6156 1.3644

JOB |

Energies

Energy Value Units
SCF Done: -1086.85570141 Eh

Energy Value Units
HF -1086.8557014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1272 3.6299 0.2908 7.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4224 -85.8517 -99.8694 12.7823 0.6156 1.3644

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.90276560 Eh

Energy Value Units
HF -1086.9027656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0389 3.5782 0.2960 7.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9303 -85.5653 -99.5675 12.6847 0.6254 1.4091

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