GENERAL INFO

Title: dicloran_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398528
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H4Cl2N2O2
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: -1411.51314537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0139 0.0000 0.0077 6.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3790 -83.4023 -83.9422 -0.0000 0.0283 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1411.51314537 Eh
Zero-point correction 0.099341 Eh
Thermal correction to Energy 0.109705 Eh
Thermal correction to Enthalpy 0.110650 Eh
Thermal correction to Gibbs Free Energy 0.062041 Eh
Sum of electronic and zero-point Energies -1411.413804 Eh
Sum of electronic and thermal Energies -1411.403440 Eh
Sum of electronic and thermal Enthalpies -1411.402496 Eh
Sum of electronic and thermal Free Energies -1411.451105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0139 -0.0000 0.0077 6.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3790 -83.4023 -83.9422 0.0000 0.0283 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1411.51314537 Eh

Energy Value Units
HF -1411.5131454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0139 -0.0000 0.0077 6.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3790 -83.4023 -83.9422 0.0000 0.0283 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1411.51314537 Eh

Energy Value Units
HF -1411.5131454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0139 -0.0000 0.0077 6.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3790 -83.4023 -83.9422 0.0000 0.0283 -0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1411.55971557 Eh

Energy Value Units
HF -1411.5597156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8026 0.0000 0.0071 5.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6375 -82.7178 -83.4575 -0.0000 0.0260 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License