GENERAL INFO

Title: bifenox_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365487
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: -1890.42407689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8131 -1.0123 0.1259 3.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0042 -146.1700 -139.4239 13.7146 -11.3026 -6.5773

JOB |

Energies

Energy Value Units
SCF Done: -1890.42407689 Eh
Zero-point correction 0.209958 Eh
Thermal correction to Energy 0.229647 Eh
Thermal correction to Enthalpy 0.230592 Eh
Thermal correction to Gibbs Free Energy 0.158188 Eh
Sum of electronic and zero-point Energies -1890.214119 Eh
Sum of electronic and thermal Energies -1890.194429 Eh
Sum of electronic and thermal Enthalpies -1890.193485 Eh
Sum of electronic and thermal Free Energies -1890.265889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8131 -1.0123 0.1259 3.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0042 -146.1700 -139.4239 13.7146 -11.3026 -6.5773

JOB |

Energies

Energy Value Units
SCF Done: -1890.42407689 Eh

Energy Value Units
HF -1890.4240769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8131 -1.0123 0.1259 3.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0042 -146.1700 -139.4239 13.7146 -11.3026 -6.5773

JOB |

Energies

Energy Value Units
SCF Done: -1890.42407689 Eh

Energy Value Units
HF -1890.4240769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8131 -1.0123 0.1259 3.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0042 -146.1700 -139.4239 13.7146 -11.3026 -6.5773

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1890.50553206 Eh

Energy Value Units
HF -1890.5055321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7460 -1.0067 0.1590 3.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6713 -145.3971 -138.8336 12.7991 -11.2605 -6.3460

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