GENERAL INFO

Title: benodanil_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424422
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H10INO
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: -642.986108735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7923 -1.1906 -4.7200 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9998 -105.1842 -111.7227 8.3517 -2.0388 -3.5648

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Energies

Energy Value Units
SCF Done: -642.986108735 Eh
Zero-point correction 0.197191 Eh
Thermal correction to Energy 0.210819 Eh
Thermal correction to Enthalpy 0.211763 Eh
Thermal correction to Gibbs Free Energy 0.153413 Eh
Sum of electronic and zero-point Energies -642.788918 Eh
Sum of electronic and thermal Energies -642.775290 Eh
Sum of electronic and thermal Enthalpies -642.774346 Eh
Sum of electronic and thermal Free Energies -642.832696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7923 -1.1906 -4.7200 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9998 -105.1842 -111.7227 8.3517 -2.0388 -3.5648

JOB |

Energies

Energy Value Units
SCF Done: -642.986108735 Eh

Energy Value Units
HF -642.9861087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7923 -1.1906 -4.7200 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9998 -105.1842 -111.7227 8.3517 -2.0388 -3.5648

JOB |

Energies

Energy Value Units
SCF Done: -642.986108735 Eh

Energy Value Units
HF -642.9861087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7923 -1.1906 -4.7200 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9998 -105.1842 -111.7227 8.3517 -2.0388 -3.5648

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -643.032915503 Eh

Energy Value Units
HF -643.0329155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7691 -1.1883 -4.6435 5.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4853 -104.9067 -111.3497 8.3101 -1.8959 -3.6624

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