GENERAL INFO

Title: benodanil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424420
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -642.982198350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0297 -1.3374 -4.7183 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1139 -97.0259 -113.7651 7.9382 14.2993 6.5271

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Energies

Energy Value Units
SCF Done: -642.982198350 Eh
Zero-point correction 0.196800 Eh
Thermal correction to Energy 0.210461 Eh
Thermal correction to Enthalpy 0.211405 Eh
Thermal correction to Gibbs Free Energy 0.153406 Eh
Sum of electronic and zero-point Energies -642.785398 Eh
Sum of electronic and thermal Energies -642.771738 Eh
Sum of electronic and thermal Enthalpies -642.770794 Eh
Sum of electronic and thermal Free Energies -642.828793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0297 -1.3374 -4.7183 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1139 -97.0259 -113.7651 7.9382 14.2993 6.5271

JOB |

Energies

Energy Value Units
SCF Done: -642.982198350 Eh

Energy Value Units
HF -642.9821983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0297 -1.3374 -4.7183 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1139 -97.0259 -113.7651 7.9382 14.2993 6.5271

JOB |

Energies

Energy Value Units
SCF Done: -642.982198350 Eh

Energy Value Units
HF -642.9821983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0297 -1.3374 -4.7183 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1139 -97.0259 -113.7651 7.9382 14.2993 6.5271

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -643.028467385 Eh

Energy Value Units
HF -643.0284674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9918 -1.2990 -4.6028 5.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0207 -96.7871 -113.6023 7.8005 14.1338 6.4452

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