GENERAL INFO

Title: proquinazid_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397550
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: -815.376649264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2164 -3.9569 0.3389 6.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7840 -128.9007 -129.6960 -1.9258 -1.5016 0.8137

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Energies

Energy Value Units
SCF Done: -815.376649264 Eh
Zero-point correction 0.291237 Eh
Thermal correction to Energy 0.310056 Eh
Thermal correction to Enthalpy 0.311000 Eh
Thermal correction to Gibbs Free Energy 0.241415 Eh
Sum of electronic and zero-point Energies -815.085412 Eh
Sum of electronic and thermal Energies -815.066593 Eh
Sum of electronic and thermal Enthalpies -815.065649 Eh
Sum of electronic and thermal Free Energies -815.135235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2164 -3.9569 0.3389 6.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7840 -128.9007 -129.6960 -1.9258 -1.5016 0.8137

JOB |

Energies

Energy Value Units
SCF Done: -815.376649264 Eh

Energy Value Units
HF -815.3766493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2164 -3.9569 0.3389 6.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7840 -128.9007 -129.6960 -1.9258 -1.5016 0.8137

JOB |

Energies

Energy Value Units
SCF Done: -815.376649264 Eh

Energy Value Units
HF -815.3766493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2164 -3.9569 0.3389 6.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7840 -128.9007 -129.6960 -1.9258 -1.5016 0.8137

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -815.434340796 Eh

Energy Value Units
HF -815.4343408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3134 -3.8868 0.3234 6.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9090 -128.8193 -129.1984 -2.0429 -1.5544 0.8572

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