GENERAL INFO

Title: dicamba_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378132
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: -1454.74746431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3282 0.1157 -2.6326 2.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3871 -74.3234 -94.1692 0.2293 -1.7953 -4.6679

JOB |

Energies

Energy Value Units
SCF Done: -1454.74746431 Eh
Zero-point correction 0.127667 Eh
Thermal correction to Energy 0.140098 Eh
Thermal correction to Enthalpy 0.141042 Eh
Thermal correction to Gibbs Free Energy 0.087986 Eh
Sum of electronic and zero-point Energies -1454.619798 Eh
Sum of electronic and thermal Energies -1454.607366 Eh
Sum of electronic and thermal Enthalpies -1454.606422 Eh
Sum of electronic and thermal Free Energies -1454.659478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3282 0.1157 -2.6326 2.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3871 -74.3234 -94.1692 0.2293 -1.7953 -4.6679

JOB |

Energies

Energy Value Units
SCF Done: -1454.74746431 Eh

Energy Value Units
HF -1454.7474643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3282 0.1157 -2.6326 2.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3871 -74.3234 -94.1692 0.2293 -1.7953 -4.6679

JOB |

Energies

Energy Value Units
SCF Done: -1454.74746431 Eh

Energy Value Units
HF -1454.7474643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3282 0.1157 -2.6326 2.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3871 -74.3234 -94.1692 0.2293 -1.7953 -4.6679

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.79649465 Eh

Energy Value Units
HF -1454.7964947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3419 0.1488 -2.5289 2.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2421 -74.5085 -93.5098 0.1376 -1.9765 -4.6105

Report data Creative Commons License
This HTML file Creative Commons License