GENERAL INFO

Title: tri-allate_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369223
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: -2299.74831016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7234 -1.8459 -0.2410 6.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6747 -127.5138 -122.8244 1.8723 7.3636 3.3640

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Energies

Energy Value Units
SCF Done: -2299.74831016 Eh
Zero-point correction 0.249265 Eh
Thermal correction to Energy 0.268981 Eh
Thermal correction to Enthalpy 0.269925 Eh
Thermal correction to Gibbs Free Energy 0.198517 Eh
Sum of electronic and zero-point Energies -2299.499045 Eh
Sum of electronic and thermal Energies -2299.479329 Eh
Sum of electronic and thermal Enthalpies -2299.478385 Eh
Sum of electronic and thermal Free Energies -2299.549793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7234 -1.8459 -0.2410 6.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6747 -127.5138 -122.8244 1.8723 7.3636 3.3640

JOB |

Energies

Energy Value Units
SCF Done: -2299.74831016 Eh

Energy Value Units
HF -2299.7483102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7234 -1.8459 -0.2410 6.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6747 -127.5138 -122.8244 1.8723 7.3636 3.3640

JOB |

Energies

Energy Value Units
SCF Done: -2299.74831016 Eh

Energy Value Units
HF -2299.7483102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7234 -1.8459 -0.2410 6.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6747 -127.5138 -122.8244 1.8723 7.3636 3.3640

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.80429824 Eh

Energy Value Units
HF -2299.8042982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6986 -1.8854 -0.2601 6.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3590 -127.0415 -122.4949 1.7764 7.3406 3.3615

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