GENERAL INFO

Title: halauxifen_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244889
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2FN2O3
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: -1856.55931687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 -3.2966 0.8845 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6232 -124.7935 -132.2129 7.3576 5.1820 7.6951

JOB |

Energies

Energy Value Units
SCF Done: -1856.55931687 Eh
Zero-point correction 0.204416 Eh
Thermal correction to Energy 0.224190 Eh
Thermal correction to Enthalpy 0.225134 Eh
Thermal correction to Gibbs Free Energy 0.153483 Eh
Sum of electronic and zero-point Energies -1856.354901 Eh
Sum of electronic and thermal Energies -1856.335127 Eh
Sum of electronic and thermal Enthalpies -1856.334183 Eh
Sum of electronic and thermal Free Energies -1856.405833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 -3.2966 0.8845 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6232 -124.7935 -132.2129 7.3576 5.1820 7.6951

JOB |

Energies

Energy Value Units
SCF Done: -1856.55931687 Eh

Energy Value Units
HF -1856.5593169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 -3.2966 0.8845 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6232 -124.7935 -132.2129 7.3576 5.1820 7.6951

JOB |

Energies

Energy Value Units
SCF Done: -1856.55931687 Eh

Energy Value Units
HF -1856.5593169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 -3.2966 0.8845 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6232 -124.7935 -132.2129 7.3576 5.1820 7.6951

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.63633867 Eh

Energy Value Units
HF -1856.6363387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1445 -3.4117 0.8781 3.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3904 -124.6322 -131.5732 7.0668 4.3816 7.6134

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