GENERAL INFO

Title: fluopimomide_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397307
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1995.94964857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3538 -5.3972 -0.9708 5.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4739 -173.5621 -161.3469 35.8615 10.0303 1.6941

JOB |

Energies

Energy Value Units
SCF Done: -1995.94964857 Eh
Zero-point correction 0.217861 Eh
Thermal correction to Energy 0.242533 Eh
Thermal correction to Enthalpy 0.243477 Eh
Thermal correction to Gibbs Free Energy 0.157402 Eh
Sum of electronic and zero-point Energies -1995.731788 Eh
Sum of electronic and thermal Energies -1995.707116 Eh
Sum of electronic and thermal Enthalpies -1995.706172 Eh
Sum of electronic and thermal Free Energies -1995.792247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3538 -5.3972 -0.9708 5.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4739 -173.5621 -161.3469 35.8616 10.0303 1.6941

JOB |

Energies

Energy Value Units
SCF Done: -1995.94964857 Eh

Energy Value Units
HF -1995.9496486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3538 -5.3972 -0.9708 5.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4739 -173.5621 -161.3469 35.8615 10.0303 1.6941

JOB |

Energies

Energy Value Units
SCF Done: -1995.94964857 Eh

Energy Value Units
HF -1995.9496486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3538 -5.3972 -0.9708 5.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4739 -173.5621 -161.3469 35.8615 10.0303 1.6941

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.05693104 Eh

Energy Value Units
HF -1996.056931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2856 -5.4647 -0.8669 5.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5405 -172.5615 -160.1412 34.9425 9.3680 1.8951

Report data Creative Commons License
This HTML file Creative Commons License