GENERAL INFO

Title: 24-D_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245020
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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: -1454.75108473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7010 -3.6572 0.0000 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6025 -87.9412 -89.7141 10.2385 -0.0013 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1454.75108473 Eh
Zero-point correction 0.128220 Eh
Thermal correction to Energy 0.140359 Eh
Thermal correction to Enthalpy 0.141303 Eh
Thermal correction to Gibbs Free Energy 0.087240 Eh
Sum of electronic and zero-point Energies -1454.622864 Eh
Sum of electronic and thermal Energies -1454.610726 Eh
Sum of electronic and thermal Enthalpies -1454.609781 Eh
Sum of electronic and thermal Free Energies -1454.663844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7010 -3.6572 0.0000 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6025 -87.9412 -89.7141 10.2385 -0.0013 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1454.75108473 Eh

Energy Value Units
HF -1454.7510847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7010 -3.6572 0.0000 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6025 -87.9412 -89.7141 10.2385 -0.0013 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1454.75108473 Eh

Energy Value Units
HF -1454.7510847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7010 -3.6572 0.0000 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6025 -87.9412 -89.7141 10.2385 -0.0013 0.0006

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.80041545 Eh

Energy Value Units
HF -1454.8004155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6841 -3.5938 -0.0000 3.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9430 -87.6259 -89.2775 10.2394 -0.0011 0.0006

Report data Creative Commons License
This HTML file Creative Commons License