GENERAL INFO

Title: metconazole_trans_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432119
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: -1361.04503205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8266 0.2413 -2.1685 2.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2234 -142.2914 -134.8128 -3.3081 -0.7844 1.9431

JOB |

Energies

Energy Value Units
SCF Done: -1361.04503205 Eh
Zero-point correction 0.369832 Eh
Thermal correction to Energy 0.390008 Eh
Thermal correction to Enthalpy 0.390952 Eh
Thermal correction to Gibbs Free Energy 0.319531 Eh
Sum of electronic and zero-point Energies -1360.675200 Eh
Sum of electronic and thermal Energies -1360.655024 Eh
Sum of electronic and thermal Enthalpies -1360.654080 Eh
Sum of electronic and thermal Free Energies -1360.725501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8266 0.2413 -2.1685 2.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2234 -142.2914 -134.8128 -3.3081 -0.7844 1.9431

JOB |

Energies

Energy Value Units
SCF Done: -1361.04503205 Eh

Energy Value Units
HF -1361.0450321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8266 0.2413 -2.1685 2.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2234 -142.2914 -134.8128 -3.3081 -0.7844 1.9431

JOB |

Energies

Energy Value Units
SCF Done: -1361.04503205 Eh

Energy Value Units
HF -1361.0450321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8266 0.2413 -2.1685 2.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2234 -142.2914 -134.8128 -3.3081 -0.7844 1.9431

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.10904212 Eh

Energy Value Units
HF -1361.1090421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8248 0.2109 -2.0845 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5927 -141.9084 -134.6189 -3.2365 -0.7684 1.8340

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