GENERAL INFO

Title: dimethomorph_Z_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399628
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22ClNO4
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: -1629.68539902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 1.5696 -2.7314 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8578 -158.1737 -168.1272 3.3210 3.8667 1.5322

JOB |

Energies

Energy Value Units
SCF Done: -1629.68539902 Eh
Zero-point correction 0.394700 Eh
Thermal correction to Energy 0.419591 Eh
Thermal correction to Enthalpy 0.420535 Eh
Thermal correction to Gibbs Free Energy 0.337848 Eh
Sum of electronic and zero-point Energies -1629.290699 Eh
Sum of electronic and thermal Energies -1629.265808 Eh
Sum of electronic and thermal Enthalpies -1629.264864 Eh
Sum of electronic and thermal Free Energies -1629.347551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 1.5696 -2.7314 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8578 -158.1737 -168.1272 3.3210 3.8667 1.5322

JOB |

Energies

Energy Value Units
SCF Done: -1629.68539902 Eh

Energy Value Units
HF -1629.685399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 1.5696 -2.7314 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8578 -158.1737 -168.1272 3.3210 3.8667 1.5322

JOB |

Energies

Energy Value Units
SCF Done: -1629.68539902 Eh

Energy Value Units
HF -1629.685399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 1.5696 -2.7314 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8578 -158.1737 -168.1272 3.3210 3.8667 1.5322

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.77347091 Eh

Energy Value Units
HF -1629.7734709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0673 1.6307 -2.6823 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8306 -157.8802 -167.8715 3.6410 3.3747 1.9966

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