GENERAL INFO

Title: indaziflam_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372039
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: -995.721965280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7691 -2.4710 -1.0463 2.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3304 -127.8640 -125.1915 10.7353 2.5246 1.0602

JOB |

Energies

Energy Value Units
SCF Done: -995.721965280 Eh
Zero-point correction 0.346511 Eh
Thermal correction to Energy 0.367621 Eh
Thermal correction to Enthalpy 0.368565 Eh
Thermal correction to Gibbs Free Energy 0.293676 Eh
Sum of electronic and zero-point Energies -995.375454 Eh
Sum of electronic and thermal Energies -995.354344 Eh
Sum of electronic and thermal Enthalpies -995.353400 Eh
Sum of electronic and thermal Free Energies -995.428289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7691 -2.4710 -1.0463 2.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3304 -127.8640 -125.1915 10.7353 2.5246 1.0602

JOB |

Energies

Energy Value Units
SCF Done: -995.721965280 Eh

Energy Value Units
HF -995.7219653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7691 -2.4710 -1.0463 2.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3305 -127.8640 -125.1915 10.7353 2.5246 1.0602

JOB |

Energies

Energy Value Units
SCF Done: -995.721965280 Eh

Energy Value Units
HF -995.7219653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7691 -2.4710 -1.0463 2.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3305 -127.8640 -125.1915 10.7353 2.5246 1.0602

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -995.788279321 Eh

Energy Value Units
HF -995.7882793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7626 -2.3844 -1.0582 2.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5868 -127.4361 -125.0331 10.5198 2.5284 1.2028

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