GENERAL INFO

Title: dimethomorph_E_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399643
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: -1629.68528364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6703 0.0019 -2.5502 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6737 -165.9372 -171.3905 -4.7946 -7.5777 13.8355

JOB |

Energies

Energy Value Units
SCF Done: -1629.68528364 Eh
Zero-point correction 0.394774 Eh
Thermal correction to Energy 0.419621 Eh
Thermal correction to Enthalpy 0.420565 Eh
Thermal correction to Gibbs Free Energy 0.338267 Eh
Sum of electronic and zero-point Energies -1629.290510 Eh
Sum of electronic and thermal Energies -1629.265663 Eh
Sum of electronic and thermal Enthalpies -1629.264718 Eh
Sum of electronic and thermal Free Energies -1629.347017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6703 0.0019 -2.5502 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6737 -165.9372 -171.3905 -4.7946 -7.5777 13.8355

JOB |

Energies

Energy Value Units
SCF Done: -1629.68528364 Eh

Energy Value Units
HF -1629.6852836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6703 0.0019 -2.5502 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6737 -165.9372 -171.3905 -4.7946 -7.5777 13.8355

JOB |

Energies

Energy Value Units
SCF Done: -1629.68528364 Eh

Energy Value Units
HF -1629.6852836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6703 0.0019 -2.5502 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6737 -165.9372 -171.3905 -4.7946 -7.5777 13.8355

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.77346129 Eh

Energy Value Units
HF -1629.7734613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7166 0.0825 -2.5340 3.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1710 -165.9024 -170.9742 -4.0882 -6.7956 13.4973

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