GENERAL INFO

Title: cumyluron_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379857
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: -1304.53099316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 -0.0142 -4.1912 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7628 -118.9484 -135.8244 4.6568 4.6027 7.5109

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Energies

Energy Value Units
SCF Done: -1304.53099316 Eh
Zero-point correction 0.329073 Eh
Thermal correction to Energy 0.348328 Eh
Thermal correction to Enthalpy 0.349272 Eh
Thermal correction to Gibbs Free Energy 0.280300 Eh
Sum of electronic and zero-point Energies -1304.201920 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 -1304.250693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 -0.0142 -4.1912 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7628 -118.9484 -135.8244 4.6568 4.6027 7.5109

JOB |

Energies

Energy Value Units
SCF Done: -1304.53099316 Eh

Energy Value Units
HF -1304.5309932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 -0.0142 -4.1912 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7628 -118.9484 -135.8244 4.6568 4.6027 7.5109

JOB |

Energies

Energy Value Units
SCF Done: -1304.53099316 Eh

Energy Value Units
HF -1304.5309932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 -0.0142 -4.1912 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7628 -118.9484 -135.8244 4.6568 4.6027 7.5109

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1304.59201543 Eh

Energy Value Units
HF -1304.5920154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8009 -0.0776 -4.1613 4.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4780 -118.8801 -135.6531 4.5979 4.6956 7.3634

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