GENERAL INFO

Title: tri-allate_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256604
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: -2299.75937732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4547 -1.4541 -0.3172 5.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5946 -127.4379 -123.1370 1.6932 6.6191 2.9250

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Energies

Energy Value Units
SCF Done: -2299.75937732 Eh
Zero-point correction 0.249488 Eh
Thermal correction to Energy 0.269120 Eh
Thermal correction to Enthalpy 0.270064 Eh
Thermal correction to Gibbs Free Energy 0.199291 Eh
Sum of electronic and zero-point Energies -2299.509889 Eh
Sum of electronic and thermal Energies -2299.490257 Eh
Sum of electronic and thermal Enthalpies -2299.489313 Eh
Sum of electronic and thermal Free Energies -2299.560087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4547 -1.4541 -0.3172 5.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5946 -127.4379 -123.1370 1.6932 6.6191 2.9250

JOB |

Energies

Energy Value Units
SCF Done: -2299.75937732 Eh

Energy Value Units
HF -2299.7593773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4547 -1.4541 -0.3172 5.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5946 -127.4379 -123.1370 1.6932 6.6191 2.9250

JOB |

Energies

Energy Value Units
SCF Done: -2299.75937732 Eh

Energy Value Units
HF -2299.7593773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4547 -1.4541 -0.3172 5.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5946 -127.4379 -123.1370 1.6932 6.6191 2.9250

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.81541295 Eh

Energy Value Units
HF -2299.8154129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4357 -1.4842 -0.3277 5.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3383 -126.9642 -122.8122 1.5862 6.5792 2.9169

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