GENERAL INFO

Title: Tebufenozide_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344576
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H28N2O2
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: -1115.55874007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5937 -1.0615 -6.7024 10.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4767 -141.1286 -153.7525 8.9794 5.0003 4.2389

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Energies

Energy Value Units
SCF Done: -1115.55874007 Eh
Zero-point correction 0.456121 Eh
Thermal correction to Energy 0.482407 Eh
Thermal correction to Enthalpy 0.483351 Eh
Thermal correction to Gibbs Free Energy 0.397172 Eh
Sum of electronic and zero-point Energies -1115.102619 Eh
Sum of electronic and thermal Energies -1115.076333 Eh
Sum of electronic and thermal Enthalpies -1115.075389 Eh
Sum of electronic and thermal Free Energies -1115.161569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5937 -1.0615 -6.7024 10.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4767 -141.1286 -153.7525 8.9794 5.0003 4.2389

JOB |

Energies

Energy Value Units
SCF Done: -1115.55874007 Eh

Energy Value Units
HF -1115.5587401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5937 -1.0615 -6.7024 10.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4767 -141.1286 -153.7525 8.9794 5.0003 4.2389

JOB |

Energies

Energy Value Units
SCF Done: -1115.55874007 Eh

Energy Value Units
HF -1115.5587401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5937 -1.0615 -6.7024 10.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4767 -141.1286 -153.7525 8.9794 5.0003 4.2389

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1115.63168871 Eh

Energy Value Units
HF -1115.6316887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5263 -1.0495 -6.6812 10.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1485 -141.0891 -153.7368 8.7851 5.1123 4.2460

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