GENERAL INFO

Title: chlorthaldimethy_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279104
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6Cl4O4
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: -2526.69332158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0022 0.0001 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4975 -129.3512 -140.4375 -0.0024 -21.7967 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -2526.69332158 Eh
Zero-point correction 0.145335 Eh
Thermal correction to Energy 0.164137 Eh
Thermal correction to Enthalpy 0.165081 Eh
Thermal correction to Gibbs Free Energy 0.095965 Eh
Sum of electronic and zero-point Energies -2526.547986 Eh
Sum of electronic and thermal Energies -2526.529185 Eh
Sum of electronic and thermal Enthalpies -2526.528240 Eh
Sum of electronic and thermal Free Energies -2526.597356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0022 0.0001 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4975 -129.3512 -140.4375 -0.0024 -21.7967 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -2526.69332158 Eh

Energy Value Units
HF -2526.6933216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0022 0.0001 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4975 -129.3512 -140.4375 -0.0024 -21.7967 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -2526.69332158 Eh

Energy Value Units
HF -2526.6933216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0022 0.0001 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4975 -129.3512 -140.4375 -0.0024 -21.7967 -0.0040

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2526.76466331 Eh

Energy Value Units
HF -2526.7646633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0023 0.0001 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3910 -128.9502 -139.3473 -0.0025 -22.1025 -0.0038

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