GENERAL INFO

Title: metconazole_trans_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432122
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: -1361.04666585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2241 0.2080 2.0209 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6729 -139.3885 -139.5131 2.0082 -2.3529 3.1166

JOB |

Energies

Energy Value Units
SCF Done: -1361.04666585 Eh
Zero-point correction 0.370352 Eh
Thermal correction to Energy 0.390179 Eh
Thermal correction to Enthalpy 0.391123 Eh
Thermal correction to Gibbs Free Energy 0.321190 Eh
Sum of electronic and zero-point Energies -1360.676314 Eh
Sum of electronic and thermal Energies -1360.656487 Eh
Sum of electronic and thermal Enthalpies -1360.655542 Eh
Sum of electronic and thermal Free Energies -1360.725476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2241 0.2080 2.0209 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6729 -139.3885 -139.5131 2.0082 -2.3529 3.1166

JOB |

Energies

Energy Value Units
SCF Done: -1361.04666585 Eh

Energy Value Units
HF -1361.0466658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2241 0.2080 2.0209 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6729 -139.3885 -139.5131 2.0082 -2.3529 3.1166

JOB |

Energies

Energy Value Units
SCF Done: -1361.04666585 Eh

Energy Value Units
HF -1361.0466658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2241 0.2080 2.0209 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6729 -139.3885 -139.5131 2.0082 -2.3529 3.1166

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.11058925 Eh

Energy Value Units
HF -1361.1105892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2341 0.1767 1.9472 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0898 -139.1066 -139.1101 1.9134 -2.3531 2.9427

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