GENERAL INFO

Title: anilazine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280054
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1945.84465737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6706 -2.8993 -2.4041 7.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9496 -112.9465 -107.7619 -1.1425 5.8571 4.8358

JOB |

Energies

Energy Value Units
SCF Done: -1945.84465737 Eh
Zero-point correction 0.133014 Eh
Thermal correction to Energy 0.146501 Eh
Thermal correction to Enthalpy 0.147445 Eh
Thermal correction to Gibbs Free Energy 0.089989 Eh
Sum of electronic and zero-point Energies -1945.711643 Eh
Sum of electronic and thermal Energies -1945.698156 Eh
Sum of electronic and thermal Enthalpies -1945.697212 Eh
Sum of electronic and thermal Free Energies -1945.754668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6706 -2.8993 -2.4041 7.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9496 -112.9465 -107.7619 -1.1425 5.8571 4.8358

JOB |

Energies

Energy Value Units
SCF Done: -1945.84465737 Eh

Energy Value Units
HF -1945.8446574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6706 -2.8993 -2.4041 7.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9496 -112.9465 -107.7619 -1.1425 5.8571 4.8358

JOB |

Energies

Energy Value Units
SCF Done: -1945.84465737 Eh

Energy Value Units
HF -1945.8446574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6706 -2.8993 -2.4041 7.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9496 -112.9465 -107.7619 -1.1425 5.8571 4.8358

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1945.90090835 Eh

Energy Value Units
HF -1945.9009083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5672 -2.8857 -2.3777 7.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3623 -112.0428 -107.5330 -1.0723 5.7800 4.6985

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