GENERAL INFO

Title: terbuthylazine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403017
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

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Energies

Energy Value Units
SCF Done: -1086.85570140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1286 3.6303 0.2931 7.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4247 -85.8474 -99.8677 12.7851 0.6151 1.3647

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Energies

Energy Value Units
SCF Done: -1086.85570140 Eh
Zero-point correction 0.257372 Eh
Thermal correction to Energy 0.273430 Eh
Thermal correction to Enthalpy 0.274374 Eh
Thermal correction to Gibbs Free Energy 0.213754 Eh
Sum of electronic and zero-point Energies -1086.598330 Eh
Sum of electronic and thermal Energies -1086.582271 Eh
Sum of electronic and thermal Enthalpies -1086.581327 Eh
Sum of electronic and thermal Free Energies -1086.641948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1286 3.6303 0.2931 7.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4247 -85.8475 -99.8677 12.7851 0.6151 1.3647

JOB |

Energies

Energy Value Units
SCF Done: -1086.85570140 Eh

Energy Value Units
HF -1086.8557014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1286 3.6303 0.2931 7.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4247 -85.8474 -99.8677 12.7851 0.6151 1.3647

JOB |

Energies

Energy Value Units
SCF Done: -1086.85570140 Eh

Energy Value Units
HF -1086.8557014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1286 3.6303 0.2931 7.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4247 -85.8474 -99.8677 12.7851 0.6151 1.3647

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1086.90276470 Eh

Energy Value Units
HF -1086.9027647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0402 3.5786 0.2981 7.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9326 -85.5611 -99.5659 12.6873 0.6249 1.4094

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