GENERAL INFO

Title: triadimenol_RR_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431798
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: -1319.51476775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1284 -2.8692 0.7989 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4784 -129.4241 -127.2878 -2.1396 6.6735 8.4403

JOB |

Energies

Energy Value Units
SCF Done: -1319.51476775 Eh
Zero-point correction 0.309170 Eh
Thermal correction to Energy 0.328100 Eh
Thermal correction to Enthalpy 0.329044 Eh
Thermal correction to Gibbs Free Energy 0.261159 Eh
Sum of electronic and zero-point Energies -1319.205598 Eh
Sum of electronic and thermal Energies -1319.186668 Eh
Sum of electronic and thermal Enthalpies -1319.185724 Eh
Sum of electronic and thermal Free Energies -1319.253609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1284 -2.8692 0.7989 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4784 -129.4241 -127.2878 -2.1396 6.6735 8.4403

JOB |

Energies

Energy Value Units
SCF Done: -1319.51476775 Eh

Energy Value Units
HF -1319.5147678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1284 -2.8691 0.7989 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4784 -129.4241 -127.2878 -2.1396 6.6735 8.4403

JOB |

Energies

Energy Value Units
SCF Done: -1319.51476775 Eh

Energy Value Units
HF -1319.5147678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1284 -2.8691 0.7989 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4784 -129.4241 -127.2878 -2.1396 6.6735 8.4403

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.57827808 Eh

Energy Value Units
HF -1319.5782781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2038 -2.8350 0.7278 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2277 -129.0944 -126.8489 -2.1770 6.3885 8.2008

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