GENERAL INFO

Title: nuarimol_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432071
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12ClFN2O
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: -1400.11245702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7828 -4.4379 -1.9679 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9803 -135.1423 -131.4277 -10.3523 -12.6058 7.8035

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Energies

Energy Value Units
SCF Done: -1400.11245702 Eh
Zero-point correction 0.252416 Eh
Thermal correction to Energy 0.270244 Eh
Thermal correction to Enthalpy 0.271188 Eh
Thermal correction to Gibbs Free Energy 0.205390 Eh
Sum of electronic and zero-point Energies -1399.860041 Eh
Sum of electronic and thermal Energies -1399.842213 Eh
Sum of electronic and thermal Enthalpies -1399.841269 Eh
Sum of electronic and thermal Free Energies -1399.907067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7828 -4.4379 -1.9679 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9803 -135.1423 -131.4277 -10.3523 -12.6058 7.8035

JOB |

Energies

Energy Value Units
SCF Done: -1400.11245702 Eh

Energy Value Units
HF -1400.112457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7828 -4.4379 -1.9679 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9803 -135.1423 -131.4277 -10.3523 -12.6058 7.8035

JOB |

Energies

Energy Value Units
SCF Done: -1400.11245702 Eh

Energy Value Units
HF -1400.112457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7828 -4.4379 -1.9679 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9803 -135.1423 -131.4277 -10.3523 -12.6058 7.8035

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.18026909 Eh

Energy Value Units
HF -1400.1802691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7171 -4.3509 -1.9136 4.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8328 -134.7513 -131.0451 -10.2625 -12.0222 7.6211

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