GENERAL INFO

Title: etobenzanid_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379820
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO3
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

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Energies

Energy Value Units
SCF Done: -1819.91847978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1067 -1.4914 2.8855 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8061 -143.0452 -142.8523 -16.2885 -1.3148 5.0263

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Energies

Energy Value Units
SCF Done: -1819.91847978 Eh
Zero-point correction 0.282484 Eh
Thermal correction to Energy 0.303129 Eh
Thermal correction to Enthalpy 0.304074 Eh
Thermal correction to Gibbs Free Energy 0.229225 Eh
Sum of electronic and zero-point Energies -1819.635996 Eh
Sum of electronic and thermal Energies -1819.615350 Eh
Sum of electronic and thermal Enthalpies -1819.614406 Eh
Sum of electronic and thermal Free Energies -1819.689255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1067 -1.4914 2.8855 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8061 -143.0452 -142.8523 -16.2885 -1.3148 5.0263

JOB |

Energies

Energy Value Units
SCF Done: -1819.91847978 Eh

Energy Value Units
HF -1819.9184798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1067 -1.4914 2.8855 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8061 -143.0452 -142.8523 -16.2885 -1.3148 5.0263

JOB |

Energies

Energy Value Units
SCF Done: -1819.91847978 Eh

Energy Value Units
HF -1819.9184798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1067 -1.4914 2.8855 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8061 -143.0452 -142.8523 -16.2885 -1.3148 5.0263

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1819.99209706 Eh

Energy Value Units
HF -1819.9920971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1443 -1.4858 2.8364 5.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7286 -142.7512 -142.3228 -15.8952 -1.3308 4.8913

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