GENERAL INFO

Title: bromuconazole_cis_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432573
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: -4236.89511104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7211 -2.4337 -0.0186 4.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3191 -141.4705 -141.6585 -1.9186 5.5077 1.7761

JOB |

Energies

Energy Value Units
SCF Done: -4236.89511104 Eh
Zero-point correction 0.237059 Eh
Thermal correction to Energy 0.254469 Eh
Thermal correction to Enthalpy 0.255413 Eh
Thermal correction to Gibbs Free Energy 0.189481 Eh
Sum of electronic and zero-point Energies -4236.658052 Eh
Sum of electronic and thermal Energies -4236.640642 Eh
Sum of electronic and thermal Enthalpies -4236.639698 Eh
Sum of electronic and thermal Free Energies -4236.705630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7211 -2.4337 -0.0186 4.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3191 -141.4705 -141.6585 -1.9186 5.5077 1.7761

JOB |

Energies

Energy Value Units
SCF Done: -4236.89511104 Eh

Energy Value Units
HF -4236.895111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7211 -2.4337 -0.0186 4.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3191 -141.4705 -141.6585 -1.9186 5.5077 1.7761

JOB |

Energies

Energy Value Units
SCF Done: -4236.89511104 Eh

Energy Value Units
HF -4236.895111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7211 -2.4337 -0.0186 4.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3191 -141.4705 -141.6585 -1.9186 5.5077 1.7761

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.95923364 Eh

Energy Value Units
HF -4236.9592336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6701 -2.3364 -0.0571 4.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8052 -141.1910 -141.0929 -1.8426 5.2857 1.7400

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