GENERAL INFO

Title: Acrinathrin_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452269
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H21F6NO5
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: -2033.96868333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2970 1.9978 4.2976 5.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4432 -229.0777 -203.6485 -13.9329 -11.2774 11.3344

JOB |

Energies

Energy Value Units
SCF Done: -2033.96868333 Eh
Zero-point correction 0.428140 Eh
Thermal correction to Energy 0.463197 Eh
Thermal correction to Enthalpy 0.464141 Eh
Thermal correction to Gibbs Free Energy 0.357406 Eh
Sum of electronic and zero-point Energies -2033.540543 Eh
Sum of electronic and thermal Energies -2033.505486 Eh
Sum of electronic and thermal Enthalpies -2033.504542 Eh
Sum of electronic and thermal Free Energies -2033.611277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2970 1.9978 4.2976 5.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4432 -229.0777 -203.6485 -13.9329 -11.2774 11.3344

JOB |

Energies

Energy Value Units
SCF Done: -2033.96868333 Eh

Energy Value Units
HF -2033.9686833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2970 1.9978 4.2976 5.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4432 -229.0777 -203.6485 -13.9329 -11.2774 11.3344

JOB |

Energies

Energy Value Units
SCF Done: -2033.96868333 Eh

Energy Value Units
HF -2033.9686833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2970 1.9978 4.2976 5.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4432 -229.0777 -203.6485 -13.9329 -11.2774 11.3344

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.10487944 Eh

Energy Value Units
HF -2034.1048794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0548 1.8819 4.2947 5.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4006 -228.4307 -203.3882 -14.4067 -11.2961 11.3013

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