GENERAL INFO

Title: Chloropicrin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351653
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: CCl3NO2
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: -1623.91847622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5393 -0.0895 0.0003 2.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0782 -60.9037 -56.3325 -0.5189 0.0004 0.0001

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Energies

Energy Value Units
SCF Done: -1623.91847622 Eh
Zero-point correction 0.020452 Eh
Thermal correction to Energy 0.027626 Eh
Thermal correction to Enthalpy 0.028571 Eh
Thermal correction to Gibbs Free Energy -0.013119 Eh
Sum of electronic and zero-point Energies -1623.898025 Eh
Sum of electronic and thermal Energies -1623.890850 Eh
Sum of electronic and thermal Enthalpies -1623.889906 Eh
Sum of electronic and thermal Free Energies -1623.931595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5393 -0.0895 0.0003 2.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0782 -60.9037 -56.3325 -0.5189 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1623.91847622 Eh

Energy Value Units
HF -1623.9184762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5393 -0.0895 0.0003 2.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0782 -60.9037 -56.3325 -0.5189 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1623.91847622 Eh

Energy Value Units
HF -1623.9184762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5393 -0.0895 0.0003 2.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0782 -60.9037 -56.3325 -0.5189 0.0004 0.0001

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1623.95158777 Eh

Energy Value Units
HF -1623.9515878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4679 -0.1291 0.0003 2.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3978 -60.1440 -56.0046 -0.4973 0.0004 0.0000

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