GENERAL INFO

Title: bromuconazole_cis_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432575
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: -4236.89507567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7969 0.4760 -1.2910 3.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6426 -149.8417 -141.5280 -5.0429 -3.3917 -2.4869

JOB |

Energies

Energy Value Units
SCF Done: -4236.89507567 Eh
Zero-point correction 0.237021 Eh
Thermal correction to Energy 0.254694 Eh
Thermal correction to Enthalpy 0.255638 Eh
Thermal correction to Gibbs Free Energy 0.187922 Eh
Sum of electronic and zero-point Energies -4236.658054 Eh
Sum of electronic and thermal Energies -4236.640382 Eh
Sum of electronic and thermal Enthalpies -4236.639438 Eh
Sum of electronic and thermal Free Energies -4236.707154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7969 0.4760 -1.2910 3.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6426 -149.8417 -141.5280 -5.0429 -3.3917 -2.4869

JOB |

Energies

Energy Value Units
SCF Done: -4236.89507567 Eh

Energy Value Units
HF -4236.8950757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7969 0.4760 -1.2910 3.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6426 -149.8417 -141.5280 -5.0429 -3.3917 -2.4869

JOB |

Energies

Energy Value Units
SCF Done: -4236.89507567 Eh

Energy Value Units
HF -4236.8950757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7969 0.4760 -1.2910 3.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6426 -149.8417 -141.5280 -5.0429 -3.3917 -2.4869

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.95908202 Eh

Energy Value Units
HF -4236.959082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7997 0.4112 -1.2890 3.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2413 -149.3055 -141.0220 -4.7870 -3.2109 -2.3526

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