GENERAL INFO

Title: metconazole_trans_CONF75_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432120
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H22ClN3O
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: -1361.04609190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0647 -1.5777 2.2725 3.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2161 -147.5564 -137.6028 0.8860 -7.1776 -8.4271

JOB |

Energies

Energy Value Units
SCF Done: -1361.04609190 Eh
Zero-point correction 0.370100 Eh
Thermal correction to Energy 0.390148 Eh
Thermal correction to Enthalpy 0.391092 Eh
Thermal correction to Gibbs Free Energy 0.320051 Eh
Sum of electronic and zero-point Energies -1360.675992 Eh
Sum of electronic and thermal Energies -1360.655944 Eh
Sum of electronic and thermal Enthalpies -1360.655000 Eh
Sum of electronic and thermal Free Energies -1360.726040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0647 -1.5777 2.2725 3.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2161 -147.5564 -137.6028 0.8860 -7.1776 -8.4271

JOB |

Energies

Energy Value Units
SCF Done: -1361.04609190 Eh

Energy Value Units
HF -1361.0460919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0647 -1.5777 2.2725 3.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2161 -147.5564 -137.6028 0.8860 -7.1776 -8.4271

JOB |

Energies

Energy Value Units
SCF Done: -1361.04609190 Eh

Energy Value Units
HF -1361.0460919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0647 -1.5777 2.2725 3.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2161 -147.5564 -137.6028 0.8860 -7.1776 -8.4271

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.10972262 Eh

Energy Value Units
HF -1361.1097226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0844 -1.5445 2.2037 3.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7983 -147.0852 -137.2696 0.9232 -6.8494 -8.0950

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