GENERAL INFO

Title: flurochloridone_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358374
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: -1813.57023355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7379 3.2374 0.3053 4.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5286 -128.9624 -122.8269 -11.8033 -5.4270 6.3856

JOB |

Energies

Energy Value Units
SCF Done: -1813.57023355 Eh
Zero-point correction 0.206188 Eh
Thermal correction to Energy 0.223144 Eh
Thermal correction to Enthalpy 0.224088 Eh
Thermal correction to Gibbs Free Energy 0.157760 Eh
Sum of electronic and zero-point Energies -1813.364046 Eh
Sum of electronic and thermal Energies -1813.347090 Eh
Sum of electronic and thermal Enthalpies -1813.346146 Eh
Sum of electronic and thermal Free Energies -1813.412474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7379 3.2374 0.3053 4.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5286 -128.9624 -122.8269 -11.8033 -5.4270 6.3856

JOB |

Energies

Energy Value Units
SCF Done: -1813.57023355 Eh

Energy Value Units
HF -1813.5702335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7379 3.2374 0.3053 4.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5286 -128.9624 -122.8269 -11.8033 -5.4270 6.3856

JOB |

Energies

Energy Value Units
SCF Done: -1813.57023355 Eh

Energy Value Units
HF -1813.5702335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7379 3.2374 0.3053 4.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5286 -128.9624 -122.8269 -11.8033 -5.4270 6.3856

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1813.63784847 Eh

Energy Value Units
HF -1813.6378485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6394 3.1108 0.2763 4.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2296 -128.3803 -122.2539 -11.3648 -5.2631 6.0374

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