GENERAL INFO

Title: proquinazid_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397544
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: -815.371755246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4054 -4.3729 0.5220 6.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5907 -129.6952 -129.6934 -2.0319 -1.1964 0.7401

JOB |

Energies

Energy Value Units
SCF Done: -815.371755246 Eh
Zero-point correction 0.291144 Eh
Thermal correction to Energy 0.309967 Eh
Thermal correction to Enthalpy 0.310911 Eh
Thermal correction to Gibbs Free Energy 0.241240 Eh
Sum of electronic and zero-point Energies -815.080611 Eh
Sum of electronic and thermal Energies -815.061788 Eh
Sum of electronic and thermal Enthalpies -815.060844 Eh
Sum of electronic and thermal Free Energies -815.130515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4054 -4.3729 0.5220 6.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5907 -129.6952 -129.6934 -2.0319 -1.1964 0.7401

JOB |

Energies

Energy Value Units
SCF Done: -815.371755246 Eh

Energy Value Units
HF -815.3717552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4054 -4.3729 0.5220 6.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5907 -129.6952 -129.6934 -2.0319 -1.1964 0.7401

JOB |

Energies

Energy Value Units
SCF Done: -815.371755246 Eh

Energy Value Units
HF -815.3717552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4054 -4.3729 0.5220 6.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5907 -129.6952 -129.6934 -2.0319 -1.1964 0.7401

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.429255507 Eh

Energy Value Units
HF -815.4292555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5091 -4.3107 0.4983 7.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6647 -129.6425 -129.1850 -2.1498 -1.2897 0.7890

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