GENERAL INFO

Title: dicamba_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244944
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: -1454.74865028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2463 -0.7135 -0.2254 0.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2033 -80.1056 -92.1880 1.3839 5.4407 2.6309

JOB |

Energies

Energy Value Units
SCF Done: -1454.74865028 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 0.088029 Eh
Sum of electronic and zero-point Energies -1454.620965 Eh
Sum of electronic and thermal Energies -1454.608531 Eh
Sum of electronic and thermal Enthalpies -1454.607586 Eh
Sum of electronic and thermal Free Energies -1454.660621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2463 -0.7135 -0.2254 0.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2033 -80.1056 -92.1880 1.3839 5.4407 2.6309

JOB |

Energies

Energy Value Units
SCF Done: -1454.74865028 Eh

Energy Value Units
HF -1454.7486503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2463 -0.7135 -0.2254 0.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2033 -80.1056 -92.1880 1.3839 5.4407 2.6309

JOB |

Energies

Energy Value Units
SCF Done: -1454.74865028 Eh

Energy Value Units
HF -1454.7486503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2463 -0.7135 -0.2254 0.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2033 -80.1056 -92.1880 1.3839 5.4407 2.6309

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.79784941 Eh

Energy Value Units
HF -1454.7978494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 -0.6919 -0.0799 0.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0668 -80.2739 -91.5129 1.2490 5.2788 2.7275

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