GENERAL INFO

Title: triadimefon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431808
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O2
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: -1318.29535775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 -4.0056 0.8195 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3253 -129.0554 -123.9658 10.1319 -3.9767 7.0817

JOB |

Energies

Energy Value Units
SCF Done: -1318.29535775 Eh
Zero-point correction 0.284846 Eh
Thermal correction to Energy 0.303693 Eh
Thermal correction to Enthalpy 0.304637 Eh
Thermal correction to Gibbs Free Energy 0.235572 Eh
Sum of electronic and zero-point Energies -1318.010512 Eh
Sum of electronic and thermal Energies -1317.991665 Eh
Sum of electronic and thermal Enthalpies -1317.990721 Eh
Sum of electronic and thermal Free Energies -1318.059786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 -4.0056 0.8195 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3253 -129.0554 -123.9658 10.1319 -3.9767 7.0817

JOB |

Energies

Energy Value Units
SCF Done: -1318.29535775 Eh

Energy Value Units
HF -1318.2953577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 -4.0056 0.8195 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3253 -129.0554 -123.9658 10.1319 -3.9767 7.0817

JOB |

Energies

Energy Value Units
SCF Done: -1318.29535775 Eh

Energy Value Units
HF -1318.2953577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 -4.0056 0.8195 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3253 -129.0554 -123.9658 10.1319 -3.9767 7.0817

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1318.35972220 Eh

Energy Value Units
HF -1318.3597222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2508 -3.9540 0.7705 4.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9223 -128.7110 -123.6169 10.0468 -3.8876 6.8046

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