GENERAL INFO

Title: tri-allate_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369229
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H16Cl3NOS
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: -2299.75950304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5563 -2.5070 1.4322 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2398 -127.6817 -125.7016 -2.5774 9.0551 1.7261

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Energies

Energy Value Units
SCF Done: -2299.75950304 Eh
Zero-point correction 0.249569 Eh
Thermal correction to Energy 0.269212 Eh
Thermal correction to Enthalpy 0.270156 Eh
Thermal correction to Gibbs Free Energy 0.198828 Eh
Sum of electronic and zero-point Energies -2299.509934 Eh
Sum of electronic and thermal Energies -2299.490292 Eh
Sum of electronic and thermal Enthalpies -2299.489347 Eh
Sum of electronic and thermal Free Energies -2299.560675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5563 -2.5070 1.4322 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2398 -127.6817 -125.7016 -2.5774 9.0551 1.7261

JOB |

Energies

Energy Value Units
SCF Done: -2299.75950304 Eh

Energy Value Units
HF -2299.759503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5563 -2.5070 1.4322 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2398 -127.6817 -125.7016 -2.5774 9.0551 1.7261

JOB |

Energies

Energy Value Units
SCF Done: -2299.75950304 Eh

Energy Value Units
HF -2299.759503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5563 -2.5070 1.4322 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2398 -127.6817 -125.7016 -2.5774 9.0551 1.7261

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2299.81534651 Eh

Energy Value Units
HF -2299.8153465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4912 -2.5146 1.4504 5.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9818 -127.1739 -125.3044 -2.6468 9.0167 1.6531

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