GENERAL INFO

Title: bromuconazole_trans_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432531
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: -4236.89802286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4014 -0.0893 -1.5291 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3481 -150.1022 -140.4096 4.2205 3.1520 -1.3477

JOB |

Energies

Energy Value Units
SCF Done: -4236.89802286 Eh
Zero-point correction 0.237196 Eh
Thermal correction to Energy 0.254759 Eh
Thermal correction to Enthalpy 0.255704 Eh
Thermal correction to Gibbs Free Energy 0.188939 Eh
Sum of electronic and zero-point Energies -4236.660827 Eh
Sum of electronic and thermal Energies -4236.643263 Eh
Sum of electronic and thermal Enthalpies -4236.642319 Eh
Sum of electronic and thermal Free Energies -4236.709084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4014 -0.0893 -1.5291 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3481 -150.1022 -140.4095 4.2205 3.1520 -1.3477

JOB |

Energies

Energy Value Units
SCF Done: -4236.89802286 Eh

Energy Value Units
HF -4236.8980229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4014 -0.0893 -1.5291 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3481 -150.1022 -140.4096 4.2205 3.1520 -1.3477

JOB |

Energies

Energy Value Units
SCF Done: -4236.89802286 Eh

Energy Value Units
HF -4236.8980229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4014 -0.0893 -1.5291 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3481 -150.1022 -140.4096 4.2205 3.1520 -1.3477

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.96195021 Eh

Energy Value Units
HF -4236.9619502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3845 -0.1646 -1.5250 2.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8169 -149.6865 -139.9558 3.9654 3.0043 -1.2468

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