GENERAL INFO

Title: tri-allate_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369228
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: -2299.75950297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5569 -2.5069 1.4315 5.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2383 -127.6804 -125.7028 -2.5779 9.0538 1.7270

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Energies

Energy Value Units
SCF Done: -2299.75950297 Eh
Zero-point correction 0.249568 Eh
Thermal correction to Energy 0.269211 Eh
Thermal correction to Enthalpy 0.270155 Eh
Thermal correction to Gibbs Free Energy 0.198820 Eh
Sum of electronic and zero-point Energies -2299.509935 Eh
Sum of electronic and thermal Energies -2299.490292 Eh
Sum of electronic and thermal Enthalpies -2299.489348 Eh
Sum of electronic and thermal Free Energies -2299.560683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5569 -2.5069 1.4315 5.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2383 -127.6804 -125.7028 -2.5779 9.0538 1.7270

JOB |

Energies

Energy Value Units
SCF Done: -2299.75950297 Eh

Energy Value Units
HF -2299.759503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5569 -2.5069 1.4315 5.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2383 -127.6804 -125.7028 -2.5779 9.0538 1.7270

JOB |

Energies

Energy Value Units
SCF Done: -2299.75950297 Eh

Energy Value Units
HF -2299.759503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5569 -2.5069 1.4315 5.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2383 -127.6804 -125.7028 -2.5779 9.0538 1.7270

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2299.81534615 Eh

Energy Value Units
HF -2299.8153461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4918 -2.5146 1.4497 5.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9803 -127.1727 -125.3055 -2.6473 9.0152 1.6539

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