GENERAL INFO

Title: 245-T_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245024
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H5Cl3O3
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

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Energies

Energy Value Units
SCF Done: -1914.38829934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2008 -4.5745 0.0074 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2310 -101.0840 -101.1524 -22.1978 0.0373 0.0208

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Energies

Energy Value Units
SCF Done: -1914.38829934 Eh
Zero-point correction 0.118010 Eh
Thermal correction to Energy 0.131464 Eh
Thermal correction to Enthalpy 0.132408 Eh
Thermal correction to Gibbs Free Energy 0.074658 Eh
Sum of electronic and zero-point Energies -1914.270289 Eh
Sum of electronic and thermal Energies -1914.256835 Eh
Sum of electronic and thermal Enthalpies -1914.255891 Eh
Sum of electronic and thermal Free Energies -1914.313641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2008 -4.5745 0.0074 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2310 -101.0840 -101.1524 -22.1978 0.0373 0.0208

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Energies

Energy Value Units
SCF Done: -1914.38829934 Eh

Energy Value Units
HF -1914.3882993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2008 -4.5745 0.0074 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2310 -101.0840 -101.1524 -22.1978 0.0373 0.0208

JOB |

Energies

Energy Value Units
SCF Done: -1914.38829934 Eh

Energy Value Units
HF -1914.3882993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2008 -4.5745 0.0074 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2310 -101.0840 -101.1524 -22.1978 0.0373 0.0208

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1914.44136557 Eh

Energy Value Units
HF -1914.4413656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2336 -4.5314 0.0076 5.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4804 -100.7545 -100.6380 -22.0365 0.0380 0.0197

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