GENERAL INFO

Title: azafenidin_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365502
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: -1814.77153308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8606 4.5996 -0.4128 6.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3288 -137.3807 -143.6810 -3.5761 5.1372 5.7031

JOB |

Energies

Energy Value Units
SCF Done: -1814.77153308 Eh
Zero-point correction 0.259929 Eh
Thermal correction to Energy 0.279714 Eh
Thermal correction to Enthalpy 0.280658 Eh
Thermal correction to Gibbs Free Energy 0.208957 Eh
Sum of electronic and zero-point Energies -1814.511604 Eh
Sum of electronic and thermal Energies -1814.491819 Eh
Sum of electronic and thermal Enthalpies -1814.490875 Eh
Sum of electronic and thermal Free Energies -1814.562576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8606 4.5996 -0.4128 6.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3288 -137.3807 -143.6810 -3.5761 5.1372 5.7031

JOB |

Energies

Energy Value Units
SCF Done: -1814.77153308 Eh

Energy Value Units
HF -1814.7715331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8606 4.5996 -0.4128 6.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3288 -137.3807 -143.6810 -3.5761 5.1372 5.7031

JOB |

Energies

Energy Value Units
SCF Done: -1814.77153308 Eh

Energy Value Units
HF -1814.7715331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8606 4.5996 -0.4128 6.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3288 -137.3807 -143.6810 -3.5761 5.1372 5.7031

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1814.84533066 Eh

Energy Value Units
HF -1814.8453307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7333 4.5626 -0.4058 6.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9552 -137.4403 -143.2002 -3.4244 5.1809 5.5231

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