GENERAL INFO

Title: indaziflam_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293789
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

JOB |

Energies

Energy Value Units
SCF Done: -995.721950436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 -2.4364 -0.9985 2.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4252 -128.0291 -124.9955 10.8336 2.8516 0.8996

JOB |

Energies

Energy Value Units
SCF Done: -995.721950436 Eh
Zero-point correction 0.346513 Eh
Thermal correction to Energy 0.367624 Eh
Thermal correction to Enthalpy 0.368568 Eh
Thermal correction to Gibbs Free Energy 0.293628 Eh
Sum of electronic and zero-point Energies -995.375438 Eh
Sum of electronic and thermal Energies -995.354326 Eh
Sum of electronic and thermal Enthalpies -995.353382 Eh
Sum of electronic and thermal Free Energies -995.428323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 -2.4364 -0.9985 2.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4252 -128.0291 -124.9955 10.8336 2.8516 0.8995

JOB |

Energies

Energy Value Units
SCF Done: -995.721950436 Eh

Energy Value Units
HF -995.7219504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 -2.4364 -0.9985 2.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4251 -128.0291 -124.9955 10.8336 2.8516 0.8996

JOB |

Energies

Energy Value Units
SCF Done: -995.721950436 Eh

Energy Value Units
HF -995.7219504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 -2.4364 -0.9985 2.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4251 -128.0291 -124.9955 10.8336 2.8516 0.8996

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -995.788266831 Eh

Energy Value Units
HF -995.7882668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7450 -2.3504 -1.0119 2.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6746 -127.5942 -124.8474 10.6132 2.8457 1.0559

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