GENERAL INFO

Title: Chromafenozide_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344624
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H30N2O3
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: -1268.25690696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0141 -1.4398 -5.1694 9.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8758 -157.8739 -171.9843 5.0185 -13.0336 5.0450

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Energies

Energy Value Units
SCF Done: -1268.25690696 Eh
Zero-point correction 0.496480 Eh
Thermal correction to Energy 0.525749 Eh
Thermal correction to Enthalpy 0.526693 Eh
Thermal correction to Gibbs Free Energy 0.433702 Eh
Sum of electronic and zero-point Energies -1267.760427 Eh
Sum of electronic and thermal Energies -1267.731158 Eh
Sum of electronic and thermal Enthalpies -1267.730214 Eh
Sum of electronic and thermal Free Energies -1267.823205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0141 -1.4398 -5.1694 9.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8758 -157.8739 -171.9843 5.0185 -13.0337 5.0450

JOB |

Energies

Energy Value Units
SCF Done: -1268.25690696 Eh

Energy Value Units
HF -1268.256907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0141 -1.4398 -5.1694 9.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8758 -157.8739 -171.9843 5.0185 -13.0337 5.0450

JOB |

Energies

Energy Value Units
SCF Done: -1268.25690696 Eh

Energy Value Units
HF -1268.256907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0141 -1.4398 -5.1694 9.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8758 -157.8739 -171.9843 5.0185 -13.0337 5.0450

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1268.34059038 Eh

Energy Value Units
HF -1268.3405904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9713 -1.3373 -5.1673 9.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5869 -157.9277 -171.7344 4.6960 -12.8070 5.0408

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