GENERAL INFO

Title: bromoxynil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292288
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H3Br2NO
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -5546.93164465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8839 -4.3313 0.0002 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6694 -115.0691 -89.7992 -3.9569 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -5546.93164465 Eh
Zero-point correction 0.082455 Eh
Thermal correction to Energy 0.092712 Eh
Thermal correction to Enthalpy 0.093656 Eh
Thermal correction to Gibbs Free Energy 0.044351 Eh
Sum of electronic and zero-point Energies -5546.849190 Eh
Sum of electronic and thermal Energies -5546.838933 Eh
Sum of electronic and thermal Enthalpies -5546.837988 Eh
Sum of electronic and thermal Free Energies -5546.887294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8839 -4.3313 0.0002 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6694 -115.0691 -89.7992 -3.9569 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -5546.93164465 Eh

Energy Value Units
HF -5546.9316447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8839 -4.3313 0.0002 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6694 -115.0691 -89.7992 -3.9569 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -5546.93164465 Eh

Energy Value Units
HF -5546.9316447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8839 -4.3313 0.0002 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6694 -115.0691 -89.7992 -3.9569 -0.0000 0.0003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -5546.96701558 Eh

Energy Value Units
HF -5546.9670156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8325 -4.4190 0.0002 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7616 -115.0970 -89.3542 -3.7157 -0.0000 0.0004

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