GENERAL INFO

Title: 245-T_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378189
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H5Cl3O3
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: -1914.36956863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2231 0.1915 0.0022 1.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2851 -104.2953 -101.1999 -3.9229 -0.0148 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1914.36956863 Eh
Zero-point correction 0.118708 Eh
Thermal correction to Energy 0.132127 Eh
Thermal correction to Enthalpy 0.133071 Eh
Thermal correction to Gibbs Free Energy 0.075224 Eh
Sum of electronic and zero-point Energies -1914.250861 Eh
Sum of electronic and thermal Energies -1914.237442 Eh
Sum of electronic and thermal Enthalpies -1914.236497 Eh
Sum of electronic and thermal Free Energies -1914.294344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2231 0.1915 0.0022 1.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2851 -104.2953 -101.1999 -3.9229 -0.0148 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1914.36956863 Eh

Energy Value Units
HF -1914.3695686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2231 0.1915 0.0022 1.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2851 -104.2953 -101.1999 -3.9229 -0.0148 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1914.36956863 Eh

Energy Value Units
HF -1914.3695686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2231 0.1915 0.0022 1.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2851 -104.2953 -101.1999 -3.9229 -0.0148 -0.0089

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1914.42470435 Eh

Energy Value Units
HF -1914.4247043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1942 0.2958 0.0022 1.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2318 -104.0880 -100.6965 -4.3662 -0.0149 -0.0085

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