GENERAL INFO

Title: proquinazid_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397546
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: -815.371180517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3882 -4.3059 -0.8926 6.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5615 -129.3495 -129.7654 1.8621 0.5689 -0.6503

JOB |

Energies

Energy Value Units
SCF Done: -815.371180517 Eh
Zero-point correction 0.291065 Eh
Thermal correction to Energy 0.309941 Eh
Thermal correction to Enthalpy 0.310885 Eh
Thermal correction to Gibbs Free Energy 0.240768 Eh
Sum of electronic and zero-point Energies -815.080116 Eh
Sum of electronic and thermal Energies -815.061239 Eh
Sum of electronic and thermal Enthalpies -815.060295 Eh
Sum of electronic and thermal Free Energies -815.130412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3882 -4.3059 -0.8926 6.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5615 -129.3495 -129.7654 1.8621 0.5689 -0.6503

JOB |

Energies

Energy Value Units
SCF Done: -815.371180517 Eh

Energy Value Units
HF -815.3711805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3882 -4.3059 -0.8926 6.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5615 -129.3495 -129.7654 1.8621 0.5689 -0.6503

JOB |

Energies

Energy Value Units
SCF Done: -815.371180517 Eh

Energy Value Units
HF -815.3711805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3882 -4.3059 -0.8926 6.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5615 -129.3495 -129.7654 1.8621 0.5689 -0.6503

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.428669840 Eh

Energy Value Units
HF -815.4286698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4957 -4.2406 -0.8830 6.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5890 -129.2716 -129.2980 1.9549 0.5989 -0.7459

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