GENERAL INFO

Title: dicamba_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378131
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: -1454.74865029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2466 -0.7136 -0.2253 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2029 -80.1055 -92.1887 1.3829 5.4399 2.6309

JOB |

Energies

Energy Value Units
SCF Done: -1454.74865029 Eh
Zero-point correction 0.127685 Eh
Thermal correction to Energy 0.140120 Eh
Thermal correction to Enthalpy 0.141064 Eh
Thermal correction to Gibbs Free Energy 0.088030 Eh
Sum of electronic and zero-point Energies -1454.620965 Eh
Sum of electronic and thermal Energies -1454.608530 Eh
Sum of electronic and thermal Enthalpies -1454.607586 Eh
Sum of electronic and thermal Free Energies -1454.660620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2466 -0.7136 -0.2253 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2029 -80.1055 -92.1887 1.3829 5.4399 2.6309

JOB |

Energies

Energy Value Units
SCF Done: -1454.74865029 Eh

Energy Value Units
HF -1454.7486503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2466 -0.7136 -0.2253 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2029 -80.1055 -92.1887 1.3829 5.4399 2.6309

JOB |

Energies

Energy Value Units
SCF Done: -1454.74865029 Eh

Energy Value Units
HF -1454.7486503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2466 -0.7136 -0.2253 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2029 -80.1055 -92.1887 1.3829 5.4399 2.6309

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.79784979 Eh

Energy Value Units
HF -1454.7978498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2414 -0.6921 -0.0798 0.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0663 -80.2739 -91.5136 1.2481 5.2781 2.7276

Report data Creative Commons License
This HTML file Creative Commons License