GENERAL INFO

Title: chlorthaldimethy_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279095
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 -0.0021 5.5145 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4140 -129.2286 -137.3241 0.0097 -0.0004 0.0010

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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 0.094047 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 -2526.592471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0021 5.5145 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4140 -129.2285 -137.3241 0.0097 -0.0004 0.0010

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 -0.0021 5.5145 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4140 -129.2285 -137.3241 0.0097 -0.0004 0.0010

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 -0.0021 5.5145 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4140 -129.2285 -137.3241 0.0097 -0.0004 0.0010

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2526.75762753 Eh

Energy Value Units
HF -2526.7576275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0021 5.6181 5.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3409 -128.8283 -136.2173 0.0099 -0.0003 0.0009

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