GENERAL INFO

Title: triadimenol_RS_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431784
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: -1319.51151502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 -1.1895 2.0133 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9623 -128.6980 -127.7874 -0.2120 7.2755 -9.3098

JOB |

Energies

Energy Value Units
SCF Done: -1319.51151502 Eh
Zero-point correction 0.308578 Eh
Thermal correction to Energy 0.327603 Eh
Thermal correction to Enthalpy 0.328547 Eh
Thermal correction to Gibbs Free Energy 0.259150 Eh
Sum of electronic and zero-point Energies -1319.202937 Eh
Sum of electronic and thermal Energies -1319.183912 Eh
Sum of electronic and thermal Enthalpies -1319.182968 Eh
Sum of electronic and thermal Free Energies -1319.252365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 -1.1895 2.0133 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9623 -128.6980 -127.7874 -0.2120 7.2755 -9.3098

JOB |

Energies

Energy Value Units
SCF Done: -1319.51151502 Eh

Energy Value Units
HF -1319.511515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 -1.1895 2.0133 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9623 -128.6980 -127.7874 -0.2120 7.2755 -9.3098

JOB |

Energies

Energy Value Units
SCF Done: -1319.51151502 Eh

Energy Value Units
HF -1319.511515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 -1.1895 2.0133 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9623 -128.6980 -127.7874 -0.2120 7.2755 -9.3098

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.57537186 Eh

Energy Value Units
HF -1319.5753719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4981 -1.2030 1.8974 2.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4977 -128.4398 -127.3244 -0.2812 7.0227 -8.9354

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