GENERAL INFO

Title: flurochloridone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358375
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: -1813.57033838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 -1.4355 -1.6868 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3973 -127.6819 -125.8120 13.1602 0.2726 -3.1994

JOB |

Energies

Energy Value Units
SCF Done: -1813.57033838 Eh
Zero-point correction 0.206272 Eh
Thermal correction to Energy 0.223159 Eh
Thermal correction to Enthalpy 0.224104 Eh
Thermal correction to Gibbs Free Energy 0.158064 Eh
Sum of electronic and zero-point Energies -1813.364067 Eh
Sum of electronic and thermal Energies -1813.347179 Eh
Sum of electronic and thermal Enthalpies -1813.346235 Eh
Sum of electronic and thermal Free Energies -1813.412274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 -1.4355 -1.6869 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3973 -127.6819 -125.8120 13.1602 0.2726 -3.1994

JOB |

Energies

Energy Value Units
SCF Done: -1813.57033838 Eh

Energy Value Units
HF -1813.5703384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 -1.4355 -1.6869 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3973 -127.6819 -125.8120 13.1602 0.2726 -3.1994

JOB |

Energies

Energy Value Units
SCF Done: -1813.57033838 Eh

Energy Value Units
HF -1813.5703384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 -1.4355 -1.6869 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3973 -127.6819 -125.8120 13.1602 0.2726 -3.1994

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1813.63793649 Eh

Energy Value Units
HF -1813.6379365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0723 -1.4732 -1.6027 2.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9720 -127.2219 -125.1008 12.6624 0.2852 -2.9903

Report data Creative Commons License
This HTML file Creative Commons License