GENERAL INFO

Title: benodanil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424419
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

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Energies

Energy Value Units
SCF Done: -642.982959203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7650 -1.4456 5.3097 5.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7529 -104.6639 -112.4333 8.5240 1.9802 3.8644

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Energies

Energy Value Units
SCF Done: -642.982959203 Eh
Zero-point correction 0.197208 Eh
Thermal correction to Energy 0.210852 Eh
Thermal correction to Enthalpy 0.211796 Eh
Thermal correction to Gibbs Free Energy 0.153096 Eh
Sum of electronic and zero-point Energies -642.785752 Eh
Sum of electronic and thermal Energies -642.772108 Eh
Sum of electronic and thermal Enthalpies -642.771164 Eh
Sum of electronic and thermal Free Energies -642.829864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7650 -1.4456 5.3097 5.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7529 -104.6639 -112.4333 8.5240 1.9802 3.8644

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Energies

Energy Value Units
SCF Done: -642.982959203 Eh

Energy Value Units
HF -642.9829592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7650 -1.4456 5.3097 5.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7529 -104.6639 -112.4333 8.5240 1.9802 3.8644

JOB |

Energies

Energy Value Units
SCF Done: -642.982959203 Eh

Energy Value Units
HF -642.9829592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7650 -1.4456 5.3097 5.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7529 -104.6639 -112.4333 8.5240 1.9802 3.8644

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -643.029548190 Eh

Energy Value Units
HF -643.0295482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7395 -1.4448 5.2470 5.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2229 -104.3758 -112.0429 8.4932 1.8542 3.9646

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