GENERAL INFO

Title: flurochloridone_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358377
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: -1813.56929107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2583 6.1547 -0.3770 6.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9841 -120.5726 -125.8603 -1.6395 -2.9076 3.9801

JOB |

Energies

Energy Value Units
SCF Done: -1813.56929107 Eh
Zero-point correction 0.206178 Eh
Thermal correction to Energy 0.223087 Eh
Thermal correction to Enthalpy 0.224031 Eh
Thermal correction to Gibbs Free Energy 0.157794 Eh
Sum of electronic and zero-point Energies -1813.363113 Eh
Sum of electronic and thermal Energies -1813.346204 Eh
Sum of electronic and thermal Enthalpies -1813.345260 Eh
Sum of electronic and thermal Free Energies -1813.411498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2583 6.1547 -0.3770 6.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9841 -120.5726 -125.8603 -1.6395 -2.9076 3.9801

JOB |

Energies

Energy Value Units
SCF Done: -1813.56929107 Eh

Energy Value Units
HF -1813.5692911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2583 6.1547 -0.3770 6.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9842 -120.5726 -125.8603 -1.6395 -2.9076 3.9801

JOB |

Energies

Energy Value Units
SCF Done: -1813.56929107 Eh

Energy Value Units
HF -1813.5692911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2583 6.1547 -0.3770 6.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9842 -120.5726 -125.8603 -1.6395 -2.9076 3.9801

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1813.63698455 Eh

Energy Value Units
HF -1813.6369846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2052 5.9338 -0.3739 6.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4859 -120.3010 -125.1597 -1.5111 -2.7605 3.7369

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