GENERAL INFO

Title: chlorthaldimethyl_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378859
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: -2526.69317930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0038 5.1669 5.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4615 -129.3038 -136.9122 0.0020 0.0000 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -2526.69317930 Eh
Zero-point correction 0.145145 Eh
Thermal correction to Energy 0.164076 Eh
Thermal correction to Enthalpy 0.165021 Eh
Thermal correction to Gibbs Free Energy 0.094376 Eh
Sum of electronic and zero-point Energies -2526.548034 Eh
Sum of electronic and thermal Energies -2526.529103 Eh
Sum of electronic and thermal Enthalpies -2526.528159 Eh
Sum of electronic and thermal Free Energies -2526.598803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0038 5.1669 5.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4615 -129.3038 -136.9122 0.0020 0.0000 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -2526.69317930 Eh

Energy Value Units
HF -2526.6931793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0038 5.1669 5.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4615 -129.3038 -136.9122 0.0020 0.0000 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -2526.69317930 Eh

Energy Value Units
HF -2526.6931793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0038 5.1669 5.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4615 -129.3038 -136.9122 0.0020 0.0000 -0.0028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2526.76452338 Eh

Energy Value Units
HF -2526.7645234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0038 5.2356 5.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3996 -128.8982 -135.8035 0.0020 0.0000 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License