GENERAL INFO

Title: fluopimomide_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397319
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H8ClF7N2O2
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: -1995.93398492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2338 -1.1646 -0.3258 1.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4924 -174.1238 -160.9183 15.3107 0.7038 2.2860

JOB |

Energies

Energy Value Units
SCF Done: -1995.93398492 Eh
Zero-point correction 0.218261 Eh
Thermal correction to Energy 0.243029 Eh
Thermal correction to Enthalpy 0.243973 Eh
Thermal correction to Gibbs Free Energy 0.158205 Eh
Sum of electronic and zero-point Energies -1995.715724 Eh
Sum of electronic and thermal Energies -1995.690956 Eh
Sum of electronic and thermal Enthalpies -1995.690012 Eh
Sum of electronic and thermal Free Energies -1995.775780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2338 -1.1645 -0.3258 1.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4923 -174.1238 -160.9183 15.3106 0.7038 2.2860

JOB |

Energies

Energy Value Units
SCF Done: -1995.93398492 Eh

Energy Value Units
HF -1995.9339849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2338 -1.1645 -0.3258 1.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4924 -174.1238 -160.9183 15.3107 0.7038 2.2860

JOB |

Energies

Energy Value Units
SCF Done: -1995.93398492 Eh

Energy Value Units
HF -1995.9339849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2338 -1.1645 -0.3258 1.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4924 -174.1238 -160.9183 15.3107 0.7038 2.2860

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.04365666 Eh

Energy Value Units
HF -1996.0436567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2028 -1.3077 -0.3448 1.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7755 -172.5193 -159.6893 14.8590 0.8290 1.9394

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