GENERAL INFO

Title: triadimefon_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431806
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: -1318.29547768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6965 -3.8282 1.5584 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6946 -129.8984 -124.8196 8.9626 -7.7662 6.1528

JOB |

Energies

Energy Value Units
SCF Done: -1318.29547768 Eh
Zero-point correction 0.284621 Eh
Thermal correction to Energy 0.303624 Eh
Thermal correction to Enthalpy 0.304568 Eh
Thermal correction to Gibbs Free Energy 0.234856 Eh
Sum of electronic and zero-point Energies -1318.010856 Eh
Sum of electronic and thermal Energies -1317.991853 Eh
Sum of electronic and thermal Enthalpies -1317.990909 Eh
Sum of electronic and thermal Free Energies -1318.060621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6965 -3.8282 1.5584 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6946 -129.8984 -124.8196 8.9626 -7.7662 6.1528

JOB |

Energies

Energy Value Units
SCF Done: -1318.29547768 Eh

Energy Value Units
HF -1318.2954777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6965 -3.8282 1.5583 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6946 -129.8984 -124.8196 8.9626 -7.7662 6.1528

JOB |

Energies

Energy Value Units
SCF Done: -1318.29547768 Eh

Energy Value Units
HF -1318.2954777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6965 -3.8282 1.5583 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6946 -129.8984 -124.8196 8.9626 -7.7662 6.1528

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1318.36021290 Eh

Energy Value Units
HF -1318.3602129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7446 -3.7810 1.4917 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3818 -129.5054 -124.4399 8.9029 -7.6312 5.8943

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