GENERAL INFO

Title: 245-T_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378188
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: -1914.36985905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7248 -2.6196 0.0012 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3315 -101.4497 -101.2337 -14.7175 0.0075 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1914.36985905 Eh
Zero-point correction 0.118597 Eh
Thermal correction to Energy 0.131997 Eh
Thermal correction to Enthalpy 0.132942 Eh
Thermal correction to Gibbs Free Energy 0.075642 Eh
Sum of electronic and zero-point Energies -1914.251262 Eh
Sum of electronic and thermal Energies -1914.237862 Eh
Sum of electronic and thermal Enthalpies -1914.236917 Eh
Sum of electronic and thermal Free Energies -1914.294217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7248 -2.6196 0.0012 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3315 -101.4497 -101.2337 -14.7175 0.0075 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1914.36985905 Eh

Energy Value Units
HF -1914.369859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7248 -2.6196 0.0012 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3315 -101.4497 -101.2337 -14.7175 0.0075 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1914.36985905 Eh

Energy Value Units
HF -1914.369859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7248 -2.6196 0.0012 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3315 -101.4497 -101.2337 -14.7175 0.0075 0.0070

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1914.42487750 Eh

Energy Value Units
HF -1914.4248775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6899 -2.5836 0.0013 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4773 -101.0515 -100.7221 -14.4466 0.0080 0.0064

Report data Creative Commons License
This HTML file Creative Commons License