GENERAL INFO

Title: oxadiargyl_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365340
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2N2O3
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: -1835.84827491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2785 4.2165 -2.4541 5.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1731 -135.4611 -148.5585 -2.5965 4.3877 6.2289

JOB |

Energies

Energy Value Units
SCF Done: -1835.84827491 Eh
Zero-point correction 0.265866 Eh
Thermal correction to Energy 0.287494 Eh
Thermal correction to Enthalpy 0.288438 Eh
Thermal correction to Gibbs Free Energy 0.212882 Eh
Sum of electronic and zero-point Energies -1835.582409 Eh
Sum of electronic and thermal Energies -1835.560781 Eh
Sum of electronic and thermal Enthalpies -1835.559837 Eh
Sum of electronic and thermal Free Energies -1835.635393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2785 4.2165 -2.4541 5.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1731 -135.4611 -148.5585 -2.5965 4.3877 6.2289

JOB |

Energies

Energy Value Units
SCF Done: -1835.84827491 Eh

Energy Value Units
HF -1835.8482749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2785 4.2165 -2.4541 5.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1731 -135.4611 -148.5585 -2.5965 4.3877 6.2289

JOB |

Energies

Energy Value Units
SCF Done: -1835.84827491 Eh

Energy Value Units
HF -1835.8482749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2785 4.2165 -2.4541 5.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1731 -135.4611 -148.5585 -2.5965 4.3877 6.2289

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.92497515 Eh

Energy Value Units
HF -1835.9249751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 4.1855 -2.4149 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2469 -135.4676 -147.9463 -2.2752 4.2400 6.0578

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