GENERAL INFO

Title: bifenox_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365489
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: -1890.42392525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4801 -0.8124 -3.0346 4.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4478 -149.7901 -136.2547 -10.2586 -7.2577 5.5371

JOB |

Energies

Energy Value Units
SCF Done: -1890.42392525 Eh
Zero-point correction 0.209956 Eh
Thermal correction to Energy 0.229645 Eh
Thermal correction to Enthalpy 0.230590 Eh
Thermal correction to Gibbs Free Energy 0.158190 Eh
Sum of electronic and zero-point Energies -1890.213970 Eh
Sum of electronic and thermal Energies -1890.194280 Eh
Sum of electronic and thermal Enthalpies -1890.193336 Eh
Sum of electronic and thermal Free Energies -1890.265735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4801 -0.8124 -3.0346 4.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4478 -149.7901 -136.2547 -10.2586 -7.2577 5.5371

JOB |

Energies

Energy Value Units
SCF Done: -1890.42392525 Eh

Energy Value Units
HF -1890.4239252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4801 -0.8124 -3.0346 4.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4478 -149.7901 -136.2547 -10.2586 -7.2577 5.5371

JOB |

Energies

Energy Value Units
SCF Done: -1890.42392525 Eh

Energy Value Units
HF -1890.4239252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4801 -0.8124 -3.0346 4.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4478 -149.7901 -136.2547 -10.2586 -7.2577 5.5371

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1890.50538516 Eh

Energy Value Units
HF -1890.5053852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4159 -0.8009 -2.9898 4.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1582 -148.8831 -135.7565 -9.3599 -7.2118 5.3277

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