GENERAL INFO

Title: Tebufenozide_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344577
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: -1115.55876892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8771 -2.3583 -7.0283 10.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6828 -146.1430 -153.1814 12.9750 6.0757 3.5963

JOB |

Energies

Energy Value Units
SCF Done: -1115.55876892 Eh
Zero-point correction 0.456061 Eh
Thermal correction to Energy 0.483252 Eh
Thermal correction to Enthalpy 0.484196 Eh
Thermal correction to Gibbs Free Energy 0.395007 Eh
Sum of electronic and zero-point Energies -1115.102708 Eh
Sum of electronic and thermal Energies -1115.075517 Eh
Sum of electronic and thermal Enthalpies -1115.074573 Eh
Sum of electronic and thermal Free Energies -1115.163762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8771 -2.3583 -7.0283 10.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6828 -146.1430 -153.1814 12.9750 6.0757 3.5963

JOB |

Energies

Energy Value Units
SCF Done: -1115.55876892 Eh

Energy Value Units
HF -1115.5587689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8771 -2.3583 -7.0283 10.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6828 -146.1430 -153.1814 12.9750 6.0757 3.5963

JOB |

Energies

Energy Value Units
SCF Done: -1115.55876892 Eh

Energy Value Units
HF -1115.5587689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8771 -2.3583 -7.0283 10.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6828 -146.1430 -153.1814 12.9750 6.0757 3.5963

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1115.63170295 Eh

Energy Value Units
HF -1115.631703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8080 -2.3473 -7.0122 10.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4557 -145.9641 -153.1842 12.6467 6.1022 3.6251

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