GENERAL INFO

Title: anilazine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400594
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

JOB |

Energies

Energy Value Units
SCF Done: -1945.83104586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5148 0.8327 0.0005 3.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5609 -110.9130 -114.0195 4.5901 -0.0027 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1945.83104586 Eh
Zero-point correction 0.133876 Eh
Thermal correction to Energy 0.147217 Eh
Thermal correction to Enthalpy 0.148161 Eh
Thermal correction to Gibbs Free Energy 0.090917 Eh
Sum of electronic and zero-point Energies -1945.697170 Eh
Sum of electronic and thermal Energies -1945.683829 Eh
Sum of electronic and thermal Enthalpies -1945.682885 Eh
Sum of electronic and thermal Free Energies -1945.740129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5148 0.8327 0.0005 3.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5609 -110.9130 -114.0195 4.5901 -0.0027 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1945.83104586 Eh

Energy Value Units
HF -1945.8310459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5148 0.8326 0.0005 3.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5609 -110.9130 -114.0195 4.5901 -0.0027 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1945.83104586 Eh

Energy Value Units
HF -1945.8310459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5148 0.8326 0.0005 3.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5609 -110.9130 -114.0195 4.5901 -0.0027 0.0022

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1945.88887014 Eh

Energy Value Units
HF -1945.8888701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4104 0.8010 0.0004 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7170 -110.2935 -113.4651 4.3208 -0.0028 0.0021

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