GENERAL INFO

Title: chlorthaldimethy_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279096
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2526.68651813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0029 5.5142 5.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4260 -129.2294 -137.3207 0.0068 0.0001 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2526.68651813 Eh
Zero-point correction 0.144844 Eh
Thermal correction to Energy 0.163809 Eh
Thermal correction to Enthalpy 0.164753 Eh
Thermal correction to Gibbs Free Energy 0.094042 Eh
Sum of electronic and zero-point Energies -2526.541674 Eh
Sum of electronic and thermal Energies -2526.522709 Eh
Sum of electronic and thermal Enthalpies -2526.521765 Eh
Sum of electronic and thermal Free Energies -2526.592476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0029 5.5142 5.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4260 -129.2294 -137.3207 0.0068 0.0001 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2526.68651813 Eh

Energy Value Units
HF -2526.6865181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0029 5.5142 5.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4260 -129.2294 -137.3207 0.0068 0.0001 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2526.68651813 Eh

Energy Value Units
HF -2526.6865181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0029 5.5142 5.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4260 -129.2294 -137.3207 0.0068 0.0001 -0.0019

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2526.75762724 Eh

Energy Value Units
HF -2526.7576272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0029 5.6177 5.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3531 -128.8290 -136.2139 0.0069 0.0001 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License