GENERAL INFO

Title: oxaziclomefone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379750
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: -1899.52967304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 4.0254 0.9643 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3128 -148.5999 -169.1127 -3.5074 4.8665 -2.8729

JOB |

Energies

Energy Value Units
SCF Done: -1899.52967304 Eh
Zero-point correction 0.346411 Eh
Thermal correction to Energy 0.369084 Eh
Thermal correction to Enthalpy 0.370028 Eh
Thermal correction to Gibbs Free Energy 0.292661 Eh
Sum of electronic and zero-point Energies -1899.183262 Eh
Sum of electronic and thermal Energies -1899.160589 Eh
Sum of electronic and thermal Enthalpies -1899.159645 Eh
Sum of electronic and thermal Free Energies -1899.237012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 4.0254 0.9643 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3128 -148.5999 -169.1127 -3.5074 4.8665 -2.8729

JOB |

Energies

Energy Value Units
SCF Done: -1899.52967304 Eh

Energy Value Units
HF -1899.529673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 4.0254 0.9643 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3128 -148.5999 -169.1127 -3.5074 4.8665 -2.8729

JOB |

Energies

Energy Value Units
SCF Done: -1899.52967304 Eh

Energy Value Units
HF -1899.529673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 4.0254 0.9643 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3128 -148.5999 -169.1127 -3.5074 4.8665 -2.8729

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1899.60727988 Eh

Energy Value Units
HF -1899.6072799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3568 4.0267 0.9940 4.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4034 -148.5431 -168.5193 -3.4252 4.7133 -2.6931

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