GENERAL INFO

Title: azafenidin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365504
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: -1814.77188667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5415 2.0413 1.8723 6.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1707 -139.0384 -142.1240 0.5563 1.4855 5.1169

JOB |

Energies

Energy Value Units
SCF Done: -1814.77188667 Eh
Zero-point correction 0.259946 Eh
Thermal correction to Energy 0.279750 Eh
Thermal correction to Enthalpy 0.280695 Eh
Thermal correction to Gibbs Free Energy 0.209016 Eh
Sum of electronic and zero-point Energies -1814.511940 Eh
Sum of electronic and thermal Energies -1814.492136 Eh
Sum of electronic and thermal Enthalpies -1814.491192 Eh
Sum of electronic and thermal Free Energies -1814.562870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5415 2.0413 1.8723 6.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1707 -139.0384 -142.1240 0.5563 1.4855 5.1169

JOB |

Energies

Energy Value Units
SCF Done: -1814.77188667 Eh

Energy Value Units
HF -1814.7718867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5415 2.0413 1.8723 6.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1707 -139.0384 -142.1240 0.5563 1.4855 5.1169

JOB |

Energies

Energy Value Units
SCF Done: -1814.77188667 Eh

Energy Value Units
HF -1814.7718867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5415 2.0413 1.8723 6.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1707 -139.0384 -142.1240 0.5563 1.4855 5.1169

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1814.84552529 Eh

Energy Value Units
HF -1814.8455253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4121 1.9988 1.8769 6.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7643 -139.1164 -141.6718 0.7568 1.4616 4.9924

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