GENERAL INFO

Title: anilazine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400593
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H5Cl3N4
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1945.85000822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9433 1.0795 0.0019 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7076 -111.6532 -114.2010 5.8643 -0.0027 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1945.85000822 Eh
Zero-point correction 0.133557 Eh
Thermal correction to Energy 0.146943 Eh
Thermal correction to Enthalpy 0.147887 Eh
Thermal correction to Gibbs Free Energy 0.090308 Eh
Sum of electronic and zero-point Energies -1945.716451 Eh
Sum of electronic and thermal Energies -1945.703065 Eh
Sum of electronic and thermal Enthalpies -1945.702121 Eh
Sum of electronic and thermal Free Energies -1945.759701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9433 1.0795 0.0019 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7076 -111.6532 -114.2010 5.8643 -0.0027 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1945.85000822 Eh

Energy Value Units
HF -1945.8500082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9433 1.0795 0.0019 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7076 -111.6532 -114.2010 5.8643 -0.0027 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1945.85000822 Eh

Energy Value Units
HF -1945.8500082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9433 1.0795 0.0019 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7076 -111.6532 -114.2010 5.8643 -0.0027 0.0047

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1945.90693693 Eh

Energy Value Units
HF -1945.9069369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8600 1.0594 0.0018 4.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8584 -110.9552 -113.6513 5.6690 -0.0028 0.0046

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