GENERAL INFO

Title: fluopimomide_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397317
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: -1995.93370820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8079 -2.0556 -0.8818 2.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0729 -170.3447 -160.9258 20.9764 9.6365 0.6209

JOB |

Energies

Energy Value Units
SCF Done: -1995.93370820 Eh
Zero-point correction 0.218070 Eh
Thermal correction to Energy 0.242949 Eh
Thermal correction to Enthalpy 0.243893 Eh
Thermal correction to Gibbs Free Energy 0.157413 Eh
Sum of electronic and zero-point Energies -1995.715638 Eh
Sum of electronic and thermal Energies -1995.690759 Eh
Sum of electronic and thermal Enthalpies -1995.689815 Eh
Sum of electronic and thermal Free Energies -1995.776295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8079 -2.0556 -0.8818 2.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0729 -170.3447 -160.9258 20.9764 9.6365 0.6209

JOB |

Energies

Energy Value Units
SCF Done: -1995.93370820 Eh

Energy Value Units
HF -1995.9337082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8079 -2.0556 -0.8818 2.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0729 -170.3447 -160.9258 20.9764 9.6365 0.6209

JOB |

Energies

Energy Value Units
SCF Done: -1995.93370820 Eh

Energy Value Units
HF -1995.9337082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8079 -2.0556 -0.8818 2.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0729 -170.3447 -160.9258 20.9764 9.6365 0.6209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.04320524 Eh

Energy Value Units
HF -1996.0432052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8073 -2.1391 -0.7664 2.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8102 -169.0109 -159.7125 20.1522 8.8521 0.7520

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