GENERAL INFO

Title: indaziflam_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372036
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: -995.721451650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6369 -0.0973 -2.1069 3.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4495 -116.6754 -132.4456 2.0201 9.7448 3.8236

JOB |

Energies

Energy Value Units
SCF Done: -995.721451650 Eh
Zero-point correction 0.346435 Eh
Thermal correction to Energy 0.367571 Eh
Thermal correction to Enthalpy 0.368515 Eh
Thermal correction to Gibbs Free Energy 0.293607 Eh
Sum of electronic and zero-point Energies -995.375017 Eh
Sum of electronic and thermal Energies -995.353880 Eh
Sum of electronic and thermal Enthalpies -995.352936 Eh
Sum of electronic and thermal Free Energies -995.427845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6369 -0.0973 -2.1069 3.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4494 -116.6754 -132.4456 2.0201 9.7448 3.8236

JOB |

Energies

Energy Value Units
SCF Done: -995.721451650 Eh

Energy Value Units
HF -995.7214517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6369 -0.0973 -2.1069 3.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4495 -116.6754 -132.4456 2.0200 9.7448 3.8236

JOB |

Energies

Energy Value Units
SCF Done: -995.721451650 Eh

Energy Value Units
HF -995.7214517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6369 -0.0973 -2.1069 3.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4495 -116.6754 -132.4456 2.0200 9.7448 3.8236

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -995.787946329 Eh

Energy Value Units
HF -995.7879463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5320 -0.1321 -2.0671 3.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8649 -116.8690 -131.8940 2.2485 9.3988 3.8222

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