GENERAL INFO

Title: bromuconazole_cis_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432597
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: -4236.89356913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8734 -0.8445 -0.3861 3.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0035 -154.1445 -142.3051 10.0378 -2.1847 2.6995

JOB |

Energies

Energy Value Units
SCF Done: -4236.89356913 Eh
Zero-point correction 0.236689 Eh
Thermal correction to Energy 0.254465 Eh
Thermal correction to Enthalpy 0.255409 Eh
Thermal correction to Gibbs Free Energy 0.186532 Eh
Sum of electronic and zero-point Energies -4236.656880 Eh
Sum of electronic and thermal Energies -4236.639104 Eh
Sum of electronic and thermal Enthalpies -4236.638160 Eh
Sum of electronic and thermal Free Energies -4236.707037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8734 -0.8445 -0.3861 3.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0035 -154.1445 -142.3051 10.0378 -2.1847 2.6995

JOB |

Energies

Energy Value Units
SCF Done: -4236.89356913 Eh

Energy Value Units
HF -4236.8935691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8734 -0.8445 -0.3861 3.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0035 -154.1445 -142.3051 10.0378 -2.1847 2.6995

JOB |

Energies

Energy Value Units
SCF Done: -4236.89356913 Eh

Energy Value Units
HF -4236.8935691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8734 -0.8445 -0.3861 3.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0035 -154.1445 -142.3051 10.0378 -2.1847 2.6995

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.95772957 Eh

Energy Value Units
HF -4236.9577296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7424 -0.8106 -0.3937 2.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9233 -153.3718 -141.8849 9.8216 -2.2271 2.6081

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