GENERAL INFO

Title: bifenox_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365490
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl2NO5
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: -1890.42467273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4579 -1.0352 0.3150 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1468 -132.7475 -136.8775 3.1424 7.0572 10.3654

JOB |

Energies

Energy Value Units
SCF Done: -1890.42467273 Eh
Zero-point correction 0.209991 Eh
Thermal correction to Energy 0.229669 Eh
Thermal correction to Enthalpy 0.230613 Eh
Thermal correction to Gibbs Free Energy 0.158228 Eh
Sum of electronic and zero-point Energies -1890.214682 Eh
Sum of electronic and thermal Energies -1890.195004 Eh
Sum of electronic and thermal Enthalpies -1890.194060 Eh
Sum of electronic and thermal Free Energies -1890.266445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4579 -1.0352 0.3150 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1468 -132.7475 -136.8775 3.1424 7.0572 10.3654

JOB |

Energies

Energy Value Units
SCF Done: -1890.42467273 Eh

Energy Value Units
HF -1890.4246727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4579 -1.0352 0.3150 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1468 -132.7475 -136.8775 3.1424 7.0572 10.3654

JOB |

Energies

Energy Value Units
SCF Done: -1890.42467273 Eh

Energy Value Units
HF -1890.4246727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4579 -1.0352 0.3150 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1468 -132.7475 -136.8775 3.1424 7.0572 10.3654

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1890.50607867 Eh

Energy Value Units
HF -1890.5060787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3662 -1.1350 0.3505 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8253 -132.4785 -136.3823 3.2712 6.9821 10.0648

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