GENERAL INFO

Title: tri-allate_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369222
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: -2299.74831006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7240 -1.8458 -0.2424 6.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6712 -127.5125 -122.8242 -1.8760 -7.3604 3.3640

JOB |

Energies

Energy Value Units
SCF Done: -2299.74831006 Eh
Zero-point correction 0.249262 Eh
Thermal correction to Energy 0.268979 Eh
Thermal correction to Enthalpy 0.269923 Eh
Thermal correction to Gibbs Free Energy 0.198502 Eh
Sum of electronic and zero-point Energies -2299.499048 Eh
Sum of electronic and thermal Energies -2299.479331 Eh
Sum of electronic and thermal Enthalpies -2299.478387 Eh
Sum of electronic and thermal Free Energies -2299.549808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7240 -1.8458 -0.2424 6.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6712 -127.5126 -122.8242 -1.8760 -7.3604 3.3640

JOB |

Energies

Energy Value Units
SCF Done: -2299.74831006 Eh

Energy Value Units
HF -2299.7483101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7240 -1.8458 -0.2424 6.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6712 -127.5125 -122.8242 -1.8760 -7.3604 3.3640

JOB |

Energies

Energy Value Units
SCF Done: -2299.74831006 Eh

Energy Value Units
HF -2299.7483101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7240 -1.8458 -0.2424 6.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6712 -127.5125 -122.8242 -1.8760 -7.3604 3.3640

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.80429838 Eh

Energy Value Units
HF -2299.8042984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6992 -1.8853 -0.2615 6.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3556 -127.0403 -122.4947 -1.7801 -7.3375 3.3614

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