GENERAL INFO

Title: proquinazid_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397545
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -815.371216668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5488 -3.8706 1.2583 6.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0858 -129.5768 -130.3544 0.2279 -0.1215 1.1366

JOB |

Energies

Energy Value Units
SCF Done: -815.371216668 Eh
Zero-point correction 0.291168 Eh
Thermal correction to Energy 0.309911 Eh
Thermal correction to Enthalpy 0.310855 Eh
Thermal correction to Gibbs Free Energy 0.241268 Eh
Sum of electronic and zero-point Energies -815.080049 Eh
Sum of electronic and thermal Energies -815.061305 Eh
Sum of electronic and thermal Enthalpies -815.060361 Eh
Sum of electronic and thermal Free Energies -815.129949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5488 -3.8706 1.2583 6.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0858 -129.5768 -130.3544 0.2279 -0.1215 1.1366

JOB |

Energies

Energy Value Units
SCF Done: -815.371216668 Eh

Energy Value Units
HF -815.3712167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5488 -3.8706 1.2583 6.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0858 -129.5768 -130.3544 0.2279 -0.1215 1.1366

JOB |

Energies

Energy Value Units
SCF Done: -815.371216668 Eh

Energy Value Units
HF -815.3712167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5488 -3.8706 1.2583 6.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0858 -129.5768 -130.3544 0.2279 -0.1215 1.1366

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.428589335 Eh

Energy Value Units
HF -815.4285893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6602 -3.8006 1.2259 6.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0338 -129.4580 -129.9301 0.2038 -0.1741 1.2412

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