GENERAL INFO

Title: tri-allate_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256599
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2299.74831013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7235 -1.8463 -0.2428 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6736 -127.5124 -122.8239 1.8752 7.3610 3.3621

JOB |

Energies

Energy Value Units
SCF Done: -2299.74831013 Eh
Zero-point correction 0.249263 Eh
Thermal correction to Energy 0.268980 Eh
Thermal correction to Enthalpy 0.269924 Eh
Thermal correction to Gibbs Free Energy 0.198506 Eh
Sum of electronic and zero-point Energies -2299.499047 Eh
Sum of electronic and thermal Energies -2299.479330 Eh
Sum of electronic and thermal Enthalpies -2299.478386 Eh
Sum of electronic and thermal Free Energies -2299.549804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7235 -1.8463 -0.2428 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6736 -127.5124 -122.8239 1.8752 7.3610 3.3621

JOB |

Energies

Energy Value Units
SCF Done: -2299.74831013 Eh

Energy Value Units
HF -2299.7483101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7235 -1.8463 -0.2428 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6736 -127.5124 -122.8239 1.8752 7.3610 3.3621

JOB |

Energies

Energy Value Units
SCF Done: -2299.74831013 Eh

Energy Value Units
HF -2299.7483101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7235 -1.8463 -0.2428 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6736 -127.5124 -122.8239 1.8752 7.3610 3.3621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.80429850 Eh

Energy Value Units
HF -2299.8042985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6987 -1.8857 -0.2619 6.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3581 -127.0401 -122.4944 1.7791 7.3382 3.3596

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