GENERAL INFO

Title: Acrinathrin_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452268
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: -2033.96834483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6087 2.4409 -3.6998 5.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2508 -215.2334 -241.0453 4.7910 2.8724 -10.7070

JOB |

Energies

Energy Value Units
SCF Done: -2033.96834483 Eh
Zero-point correction 0.428558 Eh
Thermal correction to Energy 0.463619 Eh
Thermal correction to Enthalpy 0.464564 Eh
Thermal correction to Gibbs Free Energy 0.358047 Eh
Sum of electronic and zero-point Energies -2033.539787 Eh
Sum of electronic and thermal Energies -2033.504725 Eh
Sum of electronic and thermal Enthalpies -2033.503781 Eh
Sum of electronic and thermal Free Energies -2033.610298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6087 2.4409 -3.6998 5.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2508 -215.2334 -241.0453 4.7910 2.8724 -10.7070

JOB |

Energies

Energy Value Units
SCF Done: -2033.96834483 Eh

Energy Value Units
HF -2033.9683448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6087 2.4409 -3.6998 5.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2508 -215.2334 -241.0453 4.7910 2.8724 -10.7070

JOB |

Energies

Energy Value Units
SCF Done: -2033.96834483 Eh

Energy Value Units
HF -2033.9683448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6087 2.4409 -3.6998 5.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2508 -215.2334 -241.0453 4.7910 2.8724 -10.7070

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.10496070 Eh

Energy Value Units
HF -2034.1049607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4971 2.2464 -3.5429 4.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9530 -213.8292 -240.2074 4.7982 3.3982 -10.6817

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