GENERAL INFO

Title: pyridachlometyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397257
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H11ClF2N2
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: -1424.11135716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0392 -7.6081 -0.2825 9.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6451 -132.3513 -130.8423 -16.5405 -1.4793 2.0949

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Energies

Energy Value Units
SCF Done: -1424.11135716 Eh
Zero-point correction 0.237858 Eh
Thermal correction to Energy 0.256013 Eh
Thermal correction to Enthalpy 0.256957 Eh
Thermal correction to Gibbs Free Energy 0.190356 Eh
Sum of electronic and zero-point Energies -1423.873499 Eh
Sum of electronic and thermal Energies -1423.855344 Eh
Sum of electronic and thermal Enthalpies -1423.854400 Eh
Sum of electronic and thermal Free Energies -1423.921001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0392 -7.6081 -0.2825 9.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6451 -132.3513 -130.8423 -16.5405 -1.4793 2.0949

JOB |

Energies

Energy Value Units
SCF Done: -1424.11135716 Eh

Energy Value Units
HF -1424.1113572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0392 -7.6081 -0.2825 9.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6451 -132.3513 -130.8423 -16.5405 -1.4793 2.0949

JOB |

Energies

Energy Value Units
SCF Done: -1424.11135716 Eh

Energy Value Units
HF -1424.1113572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0392 -7.6081 -0.2825 9.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6451 -132.3513 -130.8423 -16.5405 -1.4793 2.0949

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1424.18150871 Eh

Energy Value Units
HF -1424.1815087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9116 -7.3307 -0.2794 9.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2069 -132.1534 -130.2149 -16.1404 -1.5126 2.0234

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