GENERAL INFO

Title: triadimenol_RS_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431785
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: -1319.51014128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6076 -2.8616 0.8577 4.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0522 -135.8722 -127.5271 -4.7432 1.5671 6.1527

JOB |

Energies

Energy Value Units
SCF Done: -1319.51014128 Eh
Zero-point correction 0.308252 Eh
Thermal correction to Energy 0.327703 Eh
Thermal correction to Enthalpy 0.328647 Eh
Thermal correction to Gibbs Free Energy 0.258642 Eh
Sum of electronic and zero-point Energies -1319.201889 Eh
Sum of electronic and thermal Energies -1319.182439 Eh
Sum of electronic and thermal Enthalpies -1319.181494 Eh
Sum of electronic and thermal Free Energies -1319.251499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6076 -2.8616 0.8577 4.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0523 -135.8722 -127.5271 -4.7432 1.5671 6.1527

JOB |

Energies

Energy Value Units
SCF Done: -1319.51014128 Eh

Energy Value Units
HF -1319.5101413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6076 -2.8616 0.8577 4.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0523 -135.8722 -127.5271 -4.7432 1.5671 6.1527

JOB |

Energies

Energy Value Units
SCF Done: -1319.51014128 Eh

Energy Value Units
HF -1319.5101413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6076 -2.8616 0.8577 4.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0523 -135.8722 -127.5271 -4.7432 1.5671 6.1527

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.57414078 Eh

Energy Value Units
HF -1319.5741408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5929 -2.8286 0.7603 4.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1896 -135.4643 -127.0378 -4.7760 1.4247 5.9101

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