GENERAL INFO

Title: proquinazid_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397553
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

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Energies

Energy Value Units
SCF Done: -815.376649270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2169 -3.9577 0.3361 6.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7819 -128.8977 -129.6941 1.9293 1.5069 0.8132

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Energies

Energy Value Units
SCF Done: -815.376649270 Eh
Zero-point correction 0.291236 Eh
Thermal correction to Energy 0.310055 Eh
Thermal correction to Enthalpy 0.311000 Eh
Thermal correction to Gibbs Free Energy 0.241410 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 -815.135240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2169 -3.9577 0.3361 6.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7819 -128.8977 -129.6941 1.9293 1.5069 0.8132

JOB |

Energies

Energy Value Units
SCF Done: -815.376649270 Eh

Energy Value Units
HF -815.3766493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2169 -3.9577 0.3361 6.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7819 -128.8977 -129.6941 1.9293 1.5069 0.8132

JOB |

Energies

Energy Value Units
SCF Done: -815.376649270 Eh

Energy Value Units
HF -815.3766493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2169 -3.9577 0.3361 6.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7819 -128.8977 -129.6941 1.9293 1.5069 0.8132

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -815.434340804 Eh

Energy Value Units
HF -815.4343408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3139 -3.8875 0.3207 6.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9067 -128.8162 -129.1966 2.0464 1.5595 0.8566

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