GENERAL INFO

Title: azafenidin_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365501
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl2N3O2
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: -1814.77188139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3207 0.7069 -0.1343 5.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1275 -144.1723 -145.4593 1.6519 -3.7118 -2.9235

JOB |

Energies

Energy Value Units
SCF Done: -1814.77188139 Eh
Zero-point correction 0.259739 Eh
Thermal correction to Energy 0.279472 Eh
Thermal correction to Enthalpy 0.280417 Eh
Thermal correction to Gibbs Free Energy 0.209585 Eh
Sum of electronic and zero-point Energies -1814.512142 Eh
Sum of electronic and thermal Energies -1814.492409 Eh
Sum of electronic and thermal Enthalpies -1814.491465 Eh
Sum of electronic and thermal Free Energies -1814.562296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3207 0.7069 -0.1343 5.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1275 -144.1723 -145.4593 1.6519 -3.7118 -2.9235

JOB |

Energies

Energy Value Units
SCF Done: -1814.77188139 Eh

Energy Value Units
HF -1814.7718814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3207 0.7069 -0.1343 5.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1275 -144.1723 -145.4593 1.6519 -3.7118 -2.9235

JOB |

Energies

Energy Value Units
SCF Done: -1814.77188139 Eh

Energy Value Units
HF -1814.7718814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3207 0.7069 -0.1343 5.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1275 -144.1723 -145.4593 1.6519 -3.7118 -2.9235

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1814.84518832 Eh

Energy Value Units
HF -1814.8451883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2454 0.6718 -0.2601 5.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1932 -144.0188 -144.7520 1.5351 -3.2838 -2.9346

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