GENERAL INFO

Title: proquinazid_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397551
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: -815.376341551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2139 -3.8675 -0.8440 6.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6784 -128.7975 -129.7970 1.6482 0.6923 -0.4607

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Energies

Energy Value Units
SCF Done: -815.376341551 Eh
Zero-point correction 0.291156 Eh
Thermal correction to Energy 0.310041 Eh
Thermal correction to Enthalpy 0.310985 Eh
Thermal correction to Gibbs Free Energy 0.240811 Eh
Sum of electronic and zero-point Energies -815.085186 Eh
Sum of electronic and thermal Energies -815.066300 Eh
Sum of electronic and thermal Enthalpies -815.065356 Eh
Sum of electronic and thermal Free Energies -815.135530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2139 -3.8675 -0.8440 6.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6784 -128.7975 -129.7970 1.6482 0.6923 -0.4607

JOB |

Energies

Energy Value Units
SCF Done: -815.376341551 Eh

Energy Value Units
HF -815.3763416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2139 -3.8675 -0.8440 6.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6784 -128.7975 -129.7970 1.6482 0.6923 -0.4607

JOB |

Energies

Energy Value Units
SCF Done: -815.376341551 Eh

Energy Value Units
HF -815.3763416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2139 -3.8675 -0.8440 6.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6784 -128.7975 -129.7970 1.6482 0.6923 -0.4607

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -815.434014117 Eh

Energy Value Units
HF -815.4340141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3126 -3.7962 -0.8317 6.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7750 -128.6918 -129.3324 1.7501 0.7106 -0.5599

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