GENERAL INFO

Title: azafenidin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365505
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: -1814.77251838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5213 2.4847 1.2316 6.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9377 -136.3721 -144.9814 0.9790 -4.1220 4.6695

JOB |

Energies

Energy Value Units
SCF Done: -1814.77251838 Eh
Zero-point correction 0.260027 Eh
Thermal correction to Energy 0.279793 Eh
Thermal correction to Enthalpy 0.280737 Eh
Thermal correction to Gibbs Free Energy 0.209313 Eh
Sum of electronic and zero-point Energies -1814.512492 Eh
Sum of electronic and thermal Energies -1814.492725 Eh
Sum of electronic and thermal Enthalpies -1814.491781 Eh
Sum of electronic and thermal Free Energies -1814.563206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5213 2.4847 1.2316 6.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9377 -136.3721 -144.9814 0.9790 -4.1220 4.6695

JOB |

Energies

Energy Value Units
SCF Done: -1814.77251838 Eh

Energy Value Units
HF -1814.7725184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5213 2.4847 1.2316 6.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9377 -136.3721 -144.9814 0.9790 -4.1220 4.6695

JOB |

Energies

Energy Value Units
SCF Done: -1814.77251838 Eh

Energy Value Units
HF -1814.7725184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5213 2.4847 1.2316 6.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9377 -136.3721 -144.9814 0.9790 -4.1220 4.6695

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1814.84626654 Eh

Energy Value Units
HF -1814.8462665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3915 2.4557 1.2345 6.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5311 -136.4631 -144.4664 1.1992 -4.1217 4.6332

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