GENERAL INFO

Title: metconazole_cis_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432135
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: -1361.05018750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7173 0.0527 1.5635 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6706 -139.2976 -137.5800 -1.4967 -1.3027 -3.9939

JOB |

Energies

Energy Value Units
SCF Done: -1361.05018750 Eh
Zero-point correction 0.369903 Eh
Thermal correction to Energy 0.389989 Eh
Thermal correction to Enthalpy 0.390933 Eh
Thermal correction to Gibbs Free Energy 0.319798 Eh
Sum of electronic and zero-point Energies -1360.680284 Eh
Sum of electronic and thermal Energies -1360.660199 Eh
Sum of electronic and thermal Enthalpies -1360.659255 Eh
Sum of electronic and thermal Free Energies -1360.730389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7173 0.0527 1.5635 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6706 -139.2976 -137.5800 -1.4967 -1.3027 -3.9938

JOB |

Energies

Energy Value Units
SCF Done: -1361.05018750 Eh

Energy Value Units
HF -1361.0501875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7173 0.0527 1.5635 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6706 -139.2976 -137.5800 -1.4967 -1.3027 -3.9938

JOB |

Energies

Energy Value Units
SCF Done: -1361.05018750 Eh

Energy Value Units
HF -1361.0501875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7173 0.0527 1.5635 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6706 -139.2976 -137.5800 -1.4967 -1.3027 -3.9938

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.11400826 Eh

Energy Value Units
HF -1361.1140083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7190 0.0312 1.4836 1.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0685 -139.0212 -137.2594 -1.4264 -1.3018 -3.8187

Report data Creative Commons License
This HTML file Creative Commons License