GENERAL INFO

Title: fluopimomide_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397316
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: -1995.93398305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2314 -1.1222 -0.5131 1.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5327 -174.3057 -160.6591 15.6005 -0.2210 2.3032

JOB |

Energies

Energy Value Units
SCF Done: -1995.93398305 Eh
Zero-point correction 0.218262 Eh
Thermal correction to Energy 0.243029 Eh
Thermal correction to Enthalpy 0.243974 Eh
Thermal correction to Gibbs Free Energy 0.158291 Eh
Sum of electronic and zero-point Energies -1995.715721 Eh
Sum of electronic and thermal Energies -1995.690954 Eh
Sum of electronic and thermal Enthalpies -1995.690010 Eh
Sum of electronic and thermal Free Energies -1995.775692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2314 -1.1222 -0.5131 1.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5327 -174.3057 -160.6591 15.6005 -0.2210 2.3032

JOB |

Energies

Energy Value Units
SCF Done: -1995.93398305 Eh

Energy Value Units
HF -1995.933983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2314 -1.1222 -0.5131 1.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5327 -174.3057 -160.6591 15.6005 -0.2210 2.3032

JOB |

Energies

Energy Value Units
SCF Done: -1995.93398305 Eh

Energy Value Units
HF -1995.933983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2314 -1.1222 -0.5131 1.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5327 -174.3057 -160.6591 15.6005 -0.2210 2.3032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.04365471 Eh

Energy Value Units
HF -1996.0436547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2003 -1.2653 -0.5325 1.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8115 -172.6917 -159.4443 15.1410 -0.0881 1.9655

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