GENERAL INFO

Title: oxaziclomefone_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379751
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19Cl2NO2
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: -1899.52855503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 0.5744 -1.7509 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7807 -165.1515 -158.1423 8.6734 -3.9497 0.3225

JOB |

Energies

Energy Value Units
SCF Done: -1899.52855503 Eh
Zero-point correction 0.346211 Eh
Thermal correction to Energy 0.369004 Eh
Thermal correction to Enthalpy 0.369948 Eh
Thermal correction to Gibbs Free Energy 0.292511 Eh
Sum of electronic and zero-point Energies -1899.182344 Eh
Sum of electronic and thermal Energies -1899.159551 Eh
Sum of electronic and thermal Enthalpies -1899.158607 Eh
Sum of electronic and thermal Free Energies -1899.236044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 0.5744 -1.7509 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7807 -165.1515 -158.1423 8.6734 -3.9497 0.3225

JOB |

Energies

Energy Value Units
SCF Done: -1899.52855503 Eh

Energy Value Units
HF -1899.528555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 0.5744 -1.7509 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7807 -165.1515 -158.1423 8.6734 -3.9497 0.3225

JOB |

Energies

Energy Value Units
SCF Done: -1899.52855503 Eh

Energy Value Units
HF -1899.528555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 0.5744 -1.7509 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7807 -165.1515 -158.1423 8.6734 -3.9497 0.3225

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1899.60610837 Eh

Energy Value Units
HF -1899.6061084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2007 0.6079 -1.7403 1.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9915 -164.6534 -157.9021 8.5049 -3.9835 0.2403

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