GENERAL INFO

Title: dimethomorph_E_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399641
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: -1629.68384031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5645 -0.5672 -2.6067 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5424 -162.7100 -173.5723 5.3292 5.8104 12.6164

JOB |

Energies

Energy Value Units
SCF Done: -1629.68384031 Eh
Zero-point correction 0.394570 Eh
Thermal correction to Energy 0.419521 Eh
Thermal correction to Enthalpy 0.420466 Eh
Thermal correction to Gibbs Free Energy 0.337223 Eh
Sum of electronic and zero-point Energies -1629.289270 Eh
Sum of electronic and thermal Energies -1629.264319 Eh
Sum of electronic and thermal Enthalpies -1629.263375 Eh
Sum of electronic and thermal Free Energies -1629.346617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5645 -0.5672 -2.6067 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5424 -162.7100 -173.5723 5.3292 5.8104 12.6164

JOB |

Energies

Energy Value Units
SCF Done: -1629.68384031 Eh

Energy Value Units
HF -1629.6838403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5645 -0.5672 -2.6067 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5424 -162.7100 -173.5723 5.3292 5.8104 12.6164

JOB |

Energies

Energy Value Units
SCF Done: -1629.68384031 Eh

Energy Value Units
HF -1629.6838403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5645 -0.5672 -2.6067 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5424 -162.7100 -173.5723 5.3292 5.8104 12.6164

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.77196634 Eh

Energy Value Units
HF -1629.7719663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6176 -0.4881 -2.5949 3.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8288 -162.9670 -173.1159 4.6784 5.1021 12.3499

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