GENERAL INFO

Title: flurochloridone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358376
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H10Cl2F3NO
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: -1813.57086851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9504 -0.1249 -1.6199 2.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1931 -137.7545 -125.3789 9.7963 0.8406 4.2873

JOB |

Energies

Energy Value Units
SCF Done: -1813.57086851 Eh
Zero-point correction 0.206246 Eh
Thermal correction to Energy 0.223196 Eh
Thermal correction to Enthalpy 0.224140 Eh
Thermal correction to Gibbs Free Energy 0.157823 Eh
Sum of electronic and zero-point Energies -1813.364623 Eh
Sum of electronic and thermal Energies -1813.347673 Eh
Sum of electronic and thermal Enthalpies -1813.346729 Eh
Sum of electronic and thermal Free Energies -1813.413045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9504 -0.1249 -1.6199 2.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1931 -137.7545 -125.3789 9.7963 0.8406 4.2873

JOB |

Energies

Energy Value Units
SCF Done: -1813.57086851 Eh

Energy Value Units
HF -1813.5708685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9504 -0.1249 -1.6199 2.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1931 -137.7545 -125.3789 9.7963 0.8406 4.2873

JOB |

Energies

Energy Value Units
SCF Done: -1813.57086851 Eh

Energy Value Units
HF -1813.5708685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9504 -0.1249 -1.6199 2.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1931 -137.7545 -125.3789 9.7963 0.8406 4.2873

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1813.63844892 Eh

Energy Value Units
HF -1813.6384489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9042 -0.0383 -1.5429 2.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3816 -136.9005 -124.7140 9.4203 0.7618 3.9967

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