GENERAL INFO

Title: fluopimomide_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397320
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: -1995.93398493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2339 -1.1639 0.3254 1.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5083 -174.1242 -160.9099 -15.3116 0.6831 -2.2743

JOB |

Energies

Energy Value Units
SCF Done: -1995.93398493 Eh
Zero-point correction 0.218262 Eh
Thermal correction to Energy 0.243029 Eh
Thermal correction to Enthalpy 0.243973 Eh
Thermal correction to Gibbs Free Energy 0.158197 Eh
Sum of electronic and zero-point Energies -1995.715723 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 -1995.775788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2339 -1.1639 0.3254 1.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5082 -174.1242 -160.9099 -15.3116 0.6831 -2.2743

JOB |

Energies

Energy Value Units
SCF Done: -1995.93398493 Eh

Energy Value Units
HF -1995.9339849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2339 -1.1639 0.3254 1.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5083 -174.1242 -160.9099 -15.3116 0.6831 -2.2743

JOB |

Energies

Energy Value Units
SCF Done: -1995.93398493 Eh

Energy Value Units
HF -1995.9339849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2339 -1.1639 0.3254 1.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5083 -174.1242 -160.9099 -15.3116 0.6831 -2.2743

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.04365661 Eh

Energy Value Units
HF -1996.0436566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2029 -1.3070 0.3445 1.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7903 -172.5194 -159.6816 -14.8598 0.8097 -1.9282

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