GENERAL INFO

Title: Tebufenozide_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344578
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: -1115.55875169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8234 -2.3149 -7.0099 10.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6973 -145.8343 -153.2467 12.6995 5.9019 3.6716

JOB |

Energies

Energy Value Units
SCF Done: -1115.55875169 Eh
Zero-point correction 0.456030 Eh
Thermal correction to Energy 0.483246 Eh
Thermal correction to Enthalpy 0.484190 Eh
Thermal correction to Gibbs Free Energy 0.394729 Eh
Sum of electronic and zero-point Energies -1115.102722 Eh
Sum of electronic and thermal Energies -1115.075506 Eh
Sum of electronic and thermal Enthalpies -1115.074562 Eh
Sum of electronic and thermal Free Energies -1115.164022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8234 -2.3149 -7.0099 10.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6973 -145.8343 -153.2467 12.6995 5.9019 3.6716

JOB |

Energies

Energy Value Units
SCF Done: -1115.55875169 Eh

Energy Value Units
HF -1115.5587517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8234 -2.3149 -7.0099 10.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6973 -145.8343 -153.2467 12.6995 5.9019 3.6716

JOB |

Energies

Energy Value Units
SCF Done: -1115.55875169 Eh

Energy Value Units
HF -1115.5587517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8234 -2.3149 -7.0099 10.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6973 -145.8343 -153.2467 12.6995 5.9019 3.6716

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1115.63168598 Eh

Energy Value Units
HF -1115.631686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7586 -2.3037 -6.9946 10.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4707 -145.6584 -153.2364 12.3883 5.9427 3.6970

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