GENERAL INFO

Title: indaziflam_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372028
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: -995.744895325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 0.5359 -4.2855 4.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0744 -120.6911 -130.3969 7.5118 -13.7183 4.8150

JOB |

Energies

Energy Value Units
SCF Done: -995.744895325 Eh
Zero-point correction 0.345312 Eh
Thermal correction to Energy 0.365622 Eh
Thermal correction to Enthalpy 0.366567 Eh
Thermal correction to Gibbs Free Energy 0.294607 Eh
Sum of electronic and zero-point Energies -995.399584 Eh
Sum of electronic and thermal Energies -995.379273 Eh
Sum of electronic and thermal Enthalpies -995.378329 Eh
Sum of electronic and thermal Free Energies -995.450288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 0.5360 -4.2855 4.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0744 -120.6911 -130.3969 7.5118 -13.7183 4.8150

JOB |

Energies

Energy Value Units
SCF Done: -995.744895325 Eh

Energy Value Units
HF -995.7448953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 0.5359 -4.2855 4.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0744 -120.6911 -130.3969 7.5118 -13.7183 4.8150

JOB |

Energies

Energy Value Units
SCF Done: -995.744895325 Eh

Energy Value Units
HF -995.7448953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 0.5359 -4.2855 4.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0744 -120.6911 -130.3969 7.5118 -13.7183 4.8150

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -995.809686569 Eh

Energy Value Units
HF -995.8096866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4070 0.4464 -4.2325 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2917 -120.7857 -129.6318 7.4247 -13.5669 4.7735

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