GENERAL INFO

Title: fluoroimide_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400517
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H4Cl2FNO2
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: -1609.17423478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3704 -0.0000 -0.0000 1.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2325 -117.9405 -96.1650 -0.0000 0.0000 8.3905

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Energies

Energy Value Units
SCF Done: -1609.17423478 Eh
Zero-point correction 0.120919 Eh
Thermal correction to Energy 0.134342 Eh
Thermal correction to Enthalpy 0.135286 Eh
Thermal correction to Gibbs Free Energy 0.078244 Eh
Sum of electronic and zero-point Energies -1609.053315 Eh
Sum of electronic and thermal Energies -1609.039893 Eh
Sum of electronic and thermal Enthalpies -1609.038949 Eh
Sum of electronic and thermal Free Energies -1609.095991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3704 -0.0000 -0.0000 1.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2325 -117.9405 -96.1650 -0.0000 0.0000 8.3905

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Energies

Energy Value Units
SCF Done: -1609.17423478 Eh

Energy Value Units
HF -1609.1742348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3704 -0.0000 -0.0000 1.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2325 -117.9405 -96.1650 -0.0000 0.0000 8.3905

JOB |

Energies

Energy Value Units
SCF Done: -1609.17423478 Eh

Energy Value Units
HF -1609.1742348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3704 -0.0000 -0.0000 1.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2325 -117.9405 -96.1650 -0.0000 0.0000 8.3905

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1609.23317903 Eh

Energy Value Units
HF -1609.233179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2583 -0.0000 -0.0000 1.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9266 -117.5587 -95.8453 -0.0000 0.0000 8.2153

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