GENERAL INFO

Title: cumyluron_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379859
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

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Energies

Energy Value Units
SCF Done: -1304.53099300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8018 -0.0100 -4.1909 4.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7708 -118.9667 -135.8180 4.6609 4.6028 7.5136

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Energies

Energy Value Units
SCF Done: -1304.53099300 Eh
Zero-point correction 0.329075 Eh
Thermal correction to Energy 0.348329 Eh
Thermal correction to Enthalpy 0.349273 Eh
Thermal correction to Gibbs Free Energy 0.280304 Eh
Sum of electronic and zero-point Energies -1304.201918 Eh
Sum of electronic and thermal Energies -1304.182664 Eh
Sum of electronic and thermal Enthalpies -1304.181720 Eh
Sum of electronic and thermal Free Energies -1304.250689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8018 -0.0100 -4.1909 4.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7708 -118.9667 -135.8180 4.6609 4.6028 7.5136

JOB |

Energies

Energy Value Units
SCF Done: -1304.53099300 Eh

Energy Value Units
HF -1304.530993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8018 -0.0100 -4.1909 4.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7708 -118.9667 -135.8180 4.6609 4.6028 7.5136

JOB |

Energies

Energy Value Units
SCF Done: -1304.53099300 Eh

Energy Value Units
HF -1304.530993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8018 -0.0100 -4.1909 4.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7708 -118.9667 -135.8180 4.6609 4.6028 7.5136

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1304.59201555 Eh

Energy Value Units
HF -1304.5920156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8013 -0.0734 -4.1611 4.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4856 -118.8979 -135.6467 4.6021 4.6959 7.3658

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