GENERAL INFO

Title: triadimenol_RS_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431782
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: -1319.51134411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5340 -1.1964 0.6022 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9153 -132.8641 -127.0731 3.0683 2.8441 -7.5916

JOB |

Energies

Energy Value Units
SCF Done: -1319.51134411 Eh
Zero-point correction 0.308541 Eh
Thermal correction to Energy 0.327632 Eh
Thermal correction to Enthalpy 0.328576 Eh
Thermal correction to Gibbs Free Energy 0.259194 Eh
Sum of electronic and zero-point Energies -1319.202803 Eh
Sum of electronic and thermal Energies -1319.183712 Eh
Sum of electronic and thermal Enthalpies -1319.182768 Eh
Sum of electronic and thermal Free Energies -1319.252150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5340 -1.1964 0.6022 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9153 -132.8641 -127.0731 3.0683 2.8441 -7.5916

JOB |

Energies

Energy Value Units
SCF Done: -1319.51134411 Eh

Energy Value Units
HF -1319.5113441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5340 -1.1964 0.6022 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9153 -132.8641 -127.0731 3.0683 2.8441 -7.5916

JOB |

Energies

Energy Value Units
SCF Done: -1319.51134411 Eh

Energy Value Units
HF -1319.5113441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5340 -1.1964 0.6022 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9153 -132.8641 -127.0731 3.0683 2.8441 -7.5916

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.57494946 Eh

Energy Value Units
HF -1319.5749495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5782 -1.2277 0.5433 1.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6271 -132.3544 -126.6668 2.8950 2.8434 -7.2628

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