GENERAL INFO

Title: cumyluron_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379858
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19ClN2O
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: -1304.53099322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 -0.0097 -4.1914 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7702 -118.9637 -135.8183 -4.6631 -4.5993 7.5139

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Energies

Energy Value Units
SCF Done: -1304.53099322 Eh
Zero-point correction 0.329074 Eh
Thermal correction to Energy 0.348328 Eh
Thermal correction to Enthalpy 0.349273 Eh
Thermal correction to Gibbs Free Energy 0.280303 Eh
Sum of electronic and zero-point Energies -1304.201919 Eh
Sum of electronic and thermal Energies -1304.182665 Eh
Sum of electronic and thermal Enthalpies -1304.181721 Eh
Sum of electronic and thermal Free Energies -1304.250690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 -0.0097 -4.1914 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7702 -118.9637 -135.8183 -4.6631 -4.5993 7.5139

JOB |

Energies

Energy Value Units
SCF Done: -1304.53099322 Eh

Energy Value Units
HF -1304.5309932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 -0.0097 -4.1914 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7702 -118.9637 -135.8183 -4.6631 -4.5993 7.5139

JOB |

Energies

Energy Value Units
SCF Done: -1304.53099322 Eh

Energy Value Units
HF -1304.5309932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 -0.0097 -4.1914 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7702 -118.9637 -135.8183 -4.6631 -4.5993 7.5139

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1304.59201469 Eh

Energy Value Units
HF -1304.5920147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7996 -0.0732 -4.1616 4.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4851 -118.8950 -135.6471 -4.6042 -4.6925 7.3662

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