GENERAL INFO

Title: dimethomorph_Z_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399630
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: -1629.68764133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9550 1.8365 -2.4428 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6437 -160.0517 -167.1489 -4.0956 -4.5968 3.4454

JOB |

Energies

Energy Value Units
SCF Done: -1629.68764133 Eh
Zero-point correction 0.395006 Eh
Thermal correction to Energy 0.419751 Eh
Thermal correction to Enthalpy 0.420695 Eh
Thermal correction to Gibbs Free Energy 0.339214 Eh
Sum of electronic and zero-point Energies -1629.292635 Eh
Sum of electronic and thermal Energies -1629.267890 Eh
Sum of electronic and thermal Enthalpies -1629.266946 Eh
Sum of electronic and thermal Free Energies -1629.348428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9550 1.8365 -2.4428 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6437 -160.0517 -167.1489 -4.0956 -4.5968 3.4454

JOB |

Energies

Energy Value Units
SCF Done: -1629.68764133 Eh

Energy Value Units
HF -1629.6876413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9550 1.8365 -2.4428 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6437 -160.0517 -167.1489 -4.0956 -4.5968 3.4454

JOB |

Energies

Energy Value Units
SCF Done: -1629.68764133 Eh

Energy Value Units
HF -1629.6876413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9550 1.8365 -2.4428 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6437 -160.0517 -167.1489 -4.0956 -4.5968 3.4454

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.77568599 Eh

Energy Value Units
HF -1629.775686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1054 1.8703 -2.3927 3.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6054 -159.8191 -166.7821 -4.4333 -4.1958 3.7972

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