GENERAL INFO

Title: indaziflam_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372026
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20FN5
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: -995.744689582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1364 2.3976 2.5278 4.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9700 -125.5840 -118.9840 3.4025 11.1558 -7.2853

JOB |

Energies

Energy Value Units
SCF Done: -995.744689582 Eh
Zero-point correction 0.345516 Eh
Thermal correction to Energy 0.366691 Eh
Thermal correction to Enthalpy 0.367635 Eh
Thermal correction to Gibbs Free Energy 0.293279 Eh
Sum of electronic and zero-point Energies -995.399174 Eh
Sum of electronic and thermal Energies -995.377999 Eh
Sum of electronic and thermal Enthalpies -995.377055 Eh
Sum of electronic and thermal Free Energies -995.451411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1364 2.3976 2.5278 4.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9700 -125.5840 -118.9840 3.4025 11.1558 -7.2853

JOB |

Energies

Energy Value Units
SCF Done: -995.744689582 Eh

Energy Value Units
HF -995.7446896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1364 2.3976 2.5278 4.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9701 -125.5840 -118.9840 3.4025 11.1558 -7.2853

JOB |

Energies

Energy Value Units
SCF Done: -995.744689582 Eh

Energy Value Units
HF -995.7446896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1364 2.3976 2.5278 4.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9701 -125.5840 -118.9840 3.4025 11.1558 -7.2853

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -995.809541969 Eh

Energy Value Units
HF -995.809542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0493 2.3569 2.5509 4.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4247 -125.5069 -118.6090 3.0011 11.0196 -6.9760

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