GENERAL INFO

Title: tri-allate_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369230
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: -2299.75937711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 -1.4557 -0.3191 5.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5968 -127.4343 -123.1383 -1.6977 -6.6175 2.9266

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Energies

Energy Value Units
SCF Done: -2299.75937711 Eh
Zero-point correction 0.249493 Eh
Thermal correction to Energy 0.269121 Eh
Thermal correction to Enthalpy 0.270065 Eh
Thermal correction to Gibbs Free Energy 0.199322 Eh
Sum of electronic and zero-point Energies -2299.509884 Eh
Sum of electronic and thermal Energies -2299.490256 Eh
Sum of electronic and thermal Enthalpies -2299.489312 Eh
Sum of electronic and thermal Free Energies -2299.560055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 -1.4557 -0.3191 5.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5968 -127.4343 -123.1383 -1.6977 -6.6175 2.9266

JOB |

Energies

Energy Value Units
SCF Done: -2299.75937711 Eh

Energy Value Units
HF -2299.7593771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 -1.4557 -0.3191 5.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5968 -127.4343 -123.1383 -1.6977 -6.6175 2.9266

JOB |

Energies

Energy Value Units
SCF Done: -2299.75937711 Eh

Energy Value Units
HF -2299.7593771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 -1.4557 -0.3191 5.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5968 -127.4343 -123.1383 -1.6977 -6.6175 2.9266

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2299.81541324 Eh

Energy Value Units
HF -2299.8154132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4355 -1.4858 -0.3296 5.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3406 -126.9607 -122.8134 -1.5906 -6.5777 2.9186

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