GENERAL INFO

Title: proquinazid_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397547
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: -815.370597321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5663 -4.0581 0.5160 6.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5227 -130.6708 -129.2129 -0.1853 0.8044 0.9592

JOB |

Energies

Energy Value Units
SCF Done: -815.370597321 Eh
Zero-point correction 0.290986 Eh
Thermal correction to Energy 0.309990 Eh
Thermal correction to Enthalpy 0.310934 Eh
Thermal correction to Gibbs Free Energy 0.240537 Eh
Sum of electronic and zero-point Energies -815.079612 Eh
Sum of electronic and thermal Energies -815.060608 Eh
Sum of electronic and thermal Enthalpies -815.059664 Eh
Sum of electronic and thermal Free Energies -815.130060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5663 -4.0581 0.5160 6.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5227 -130.6708 -129.2129 -0.1853 0.8044 0.9592

JOB |

Energies

Energy Value Units
SCF Done: -815.370597321 Eh

Energy Value Units
HF -815.3705973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5663 -4.0581 0.5160 6.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5227 -130.6708 -129.2129 -0.1853 0.8044 0.9592

JOB |

Energies

Energy Value Units
SCF Done: -815.370597321 Eh

Energy Value Units
HF -815.3705973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5663 -4.0581 0.5160 6.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5227 -130.6708 -129.2129 -0.1853 0.8044 0.9592

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.428168846 Eh

Energy Value Units
HF -815.4281688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6708 -3.9761 0.4992 6.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5534 -130.6506 -128.7117 -0.2130 0.8509 1.0161

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