GENERAL INFO

Title: etobenzanid_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379816
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1819.91091318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3226 1.7241 -3.0958 5.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7444 -153.4799 -141.5633 -12.5711 -7.1376 7.3134

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Energies

Energy Value Units
SCF Done: -1819.91091318 Eh
Zero-point correction 0.282310 Eh
Thermal correction to Energy 0.303021 Eh
Thermal correction to Enthalpy 0.303965 Eh
Thermal correction to Gibbs Free Energy 0.228724 Eh
Sum of electronic and zero-point Energies -1819.628603 Eh
Sum of electronic and thermal Energies -1819.607892 Eh
Sum of electronic and thermal Enthalpies -1819.606948 Eh
Sum of electronic and thermal Free Energies -1819.682189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3226 1.7241 -3.0958 5.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7444 -153.4799 -141.5633 -12.5711 -7.1376 7.3134

JOB |

Energies

Energy Value Units
SCF Done: -1819.91091318 Eh

Energy Value Units
HF -1819.9109132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3226 1.7241 -3.0958 5.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7444 -153.4799 -141.5633 -12.5711 -7.1376 7.3134

JOB |

Energies

Energy Value Units
SCF Done: -1819.91091318 Eh

Energy Value Units
HF -1819.9109132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3226 1.7241 -3.0958 5.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7444 -153.4799 -141.5633 -12.5711 -7.1376 7.3134

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1819.98399826 Eh

Energy Value Units
HF -1819.9839983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3590 1.7316 -3.0762 5.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8084 -153.0235 -141.0747 -12.2817 -6.9431 7.1439

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