GENERAL INFO

Title: Tebufenozide_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344583
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1115.56841336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1676 -1.3544 -6.1546 9.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1184 -146.4055 -154.0231 10.9246 6.2176 2.7829

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Energies

Energy Value Units
SCF Done: -1115.56841336 Eh
Zero-point correction 0.456439 Eh
Thermal correction to Energy 0.483552 Eh
Thermal correction to Enthalpy 0.484496 Eh
Thermal correction to Gibbs Free Energy 0.396102 Eh
Sum of electronic and zero-point Energies -1115.111974 Eh
Sum of electronic and thermal Energies -1115.084862 Eh
Sum of electronic and thermal Enthalpies -1115.083918 Eh
Sum of electronic and thermal Free Energies -1115.172311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1676 -1.3544 -6.1546 9.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1184 -146.4055 -154.0231 10.9246 6.2176 2.7829

JOB |

Energies

Energy Value Units
SCF Done: -1115.56841336 Eh

Energy Value Units
HF -1115.5684134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1677 -1.3544 -6.1546 9.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1184 -146.4056 -154.0231 10.9246 6.2176 2.7829

JOB |

Energies

Energy Value Units
SCF Done: -1115.56841336 Eh

Energy Value Units
HF -1115.5684134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1677 -1.3544 -6.1546 9.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1184 -146.4056 -154.0231 10.9246 6.2176 2.7829

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1115.64157675 Eh

Energy Value Units
HF -1115.6415768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0986 -1.3402 -6.1232 9.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8641 -146.3138 -154.0078 10.5870 6.2101 2.8530

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