GENERAL INFO

Title: azafenidin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365503
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: -1814.77188816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0165 4.2883 -1.7342 6.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0805 -134.6902 -145.9947 -2.1215 0.6282 3.8466

JOB |

Energies

Energy Value Units
SCF Done: -1814.77188816 Eh
Zero-point correction 0.259991 Eh
Thermal correction to Energy 0.279744 Eh
Thermal correction to Enthalpy 0.280689 Eh
Thermal correction to Gibbs Free Energy 0.209256 Eh
Sum of electronic and zero-point Energies -1814.511897 Eh
Sum of electronic and thermal Energies -1814.492144 Eh
Sum of electronic and thermal Enthalpies -1814.491200 Eh
Sum of electronic and thermal Free Energies -1814.562632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0165 4.2883 -1.7342 6.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0805 -134.6902 -145.9947 -2.1215 0.6282 3.8466

JOB |

Energies

Energy Value Units
SCF Done: -1814.77188816 Eh

Energy Value Units
HF -1814.7718882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0165 4.2883 -1.7342 6.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0805 -134.6902 -145.9947 -2.1215 0.6282 3.8466

JOB |

Energies

Energy Value Units
SCF Done: -1814.77188816 Eh

Energy Value Units
HF -1814.7718882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0165 4.2883 -1.7342 6.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0805 -134.6902 -145.9947 -2.1215 0.6282 3.8466

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1814.84568860 Eh

Energy Value Units
HF -1814.8456886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8882 4.2590 -1.7225 6.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7015 -134.8003 -145.4530 -1.9302 0.7183 3.7937

Report data Creative Commons License
This HTML file Creative Commons License