GENERAL INFO

Title: triadimenol_RS_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431783
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN3O2
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: -1319.51286145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1250 -1.3251 -0.6090 1.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4935 -135.7114 -125.3058 1.6390 2.3127 9.4964

JOB |

Energies

Energy Value Units
SCF Done: -1319.51286145 Eh
Zero-point correction 0.308913 Eh
Thermal correction to Energy 0.327897 Eh
Thermal correction to Enthalpy 0.328841 Eh
Thermal correction to Gibbs Free Energy 0.260438 Eh
Sum of electronic and zero-point Energies -1319.203949 Eh
Sum of electronic and thermal Energies -1319.184965 Eh
Sum of electronic and thermal Enthalpies -1319.184020 Eh
Sum of electronic and thermal Free Energies -1319.252423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1250 -1.3251 -0.6090 1.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4935 -135.7114 -125.3058 1.6390 2.3127 9.4964

JOB |

Energies

Energy Value Units
SCF Done: -1319.51286145 Eh

Energy Value Units
HF -1319.5128615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1250 -1.3251 -0.6090 1.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4935 -135.7114 -125.3058 1.6390 2.3127 9.4964

JOB |

Energies

Energy Value Units
SCF Done: -1319.51286145 Eh

Energy Value Units
HF -1319.5128615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1250 -1.3251 -0.6090 1.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4935 -135.7114 -125.3058 1.6390 2.3127 9.4964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.57655206 Eh

Energy Value Units
HF -1319.5765521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1733 -1.3499 -0.6154 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3674 -135.0841 -124.9963 1.4333 2.2710 9.1593

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