GENERAL INFO

Title: proquinazid_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397549
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: -815.376649237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2169 -3.9575 0.3363 6.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7803 -128.8983 -129.6942 1.9292 1.5044 0.8115

JOB |

Energies

Energy Value Units
SCF Done: -815.376649237 Eh
Zero-point correction 0.291236 Eh
Thermal correction to Energy 0.310055 Eh
Thermal correction to Enthalpy 0.310999 Eh
Thermal correction to Gibbs Free Energy 0.241411 Eh
Sum of electronic and zero-point Energies -815.085413 Eh
Sum of electronic and thermal Energies -815.066594 Eh
Sum of electronic and thermal Enthalpies -815.065650 Eh
Sum of electronic and thermal Free Energies -815.135238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2169 -3.9575 0.3363 6.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7803 -128.8983 -129.6942 1.9292 1.5044 0.8115

JOB |

Energies

Energy Value Units
SCF Done: -815.376649237 Eh

Energy Value Units
HF -815.3766492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2169 -3.9575 0.3363 6.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7803 -128.8983 -129.6942 1.9292 1.5044 0.8115

JOB |

Energies

Energy Value Units
SCF Done: -815.376649237 Eh

Energy Value Units
HF -815.3766492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2169 -3.9575 0.3363 6.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7803 -128.8983 -129.6942 1.9292 1.5044 0.8115

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.434340670 Eh

Energy Value Units
HF -815.4343407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3139 -3.8874 0.3208 6.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9052 -128.8169 -129.1967 2.0463 1.5570 0.8550

Report data Creative Commons License
This HTML file Creative Commons License