GENERAL INFO

Title: bromuconazole_trans_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432532
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H12BrCl2N3O
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: -4236.89694798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1195 0.0789 -0.4633 0.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4676 -147.1519 -142.0412 6.8650 5.5467 -0.4392

JOB |

Energies

Energy Value Units
SCF Done: -4236.89694798 Eh
Zero-point correction 0.236907 Eh
Thermal correction to Energy 0.254442 Eh
Thermal correction to Enthalpy 0.255386 Eh
Thermal correction to Gibbs Free Energy 0.188391 Eh
Sum of electronic and zero-point Energies -4236.660041 Eh
Sum of electronic and thermal Energies -4236.642506 Eh
Sum of electronic and thermal Enthalpies -4236.641562 Eh
Sum of electronic and thermal Free Energies -4236.708557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1195 0.0789 -0.4633 0.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4676 -147.1519 -142.0412 6.8650 5.5467 -0.4392

JOB |

Energies

Energy Value Units
SCF Done: -4236.89694798 Eh

Energy Value Units
HF -4236.896948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1195 0.0789 -0.4633 0.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4676 -147.1519 -142.0412 6.8650 5.5467 -0.4392

JOB |

Energies

Energy Value Units
SCF Done: -4236.89694798 Eh

Energy Value Units
HF -4236.896948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1195 0.0789 -0.4633 0.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4676 -147.1519 -142.0412 6.8650 5.5467 -0.4392

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.96086586 Eh

Energy Value Units
HF -4236.9608659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1244 0.0244 -0.4830 0.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9882 -146.7609 -141.4938 6.7341 5.3053 -0.3727

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