GENERAL INFO

Title: proquinazid_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397552
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17IN2O2
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: -815.375877782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3956 -3.6698 0.4288 6.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4098 -129.9844 -129.2798 -0.0015 0.7758 0.8322

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Energies

Energy Value Units
SCF Done: -815.375877782 Eh
Zero-point correction 0.291149 Eh
Thermal correction to Energy 0.310131 Eh
Thermal correction to Enthalpy 0.311075 Eh
Thermal correction to Gibbs Free Energy 0.240805 Eh
Sum of electronic and zero-point Energies -815.084728 Eh
Sum of electronic and thermal Energies -815.065747 Eh
Sum of electronic and thermal Enthalpies -815.064802 Eh
Sum of electronic and thermal Free Energies -815.135073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3956 -3.6698 0.4288 6.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4098 -129.9844 -129.2798 -0.0015 0.7758 0.8322

JOB |

Energies

Energy Value Units
SCF Done: -815.375877782 Eh

Energy Value Units
HF -815.3758778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3956 -3.6698 0.4288 6.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4098 -129.9844 -129.2798 -0.0015 0.7758 0.8322

JOB |

Energies

Energy Value Units
SCF Done: -815.375877782 Eh

Energy Value Units
HF -815.3758778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3956 -3.6698 0.4288 6.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4098 -129.9844 -129.2798 -0.0015 0.7758 0.8322

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.433686469 Eh

Energy Value Units
HF -815.4336865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4916 -3.5831 0.4149 6.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5194 -129.9211 -128.7849 -0.0011 0.8059 0.8884

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