GENERAL INFO

Title: Acrinathrin_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452258
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

JOB |

Energies

Energy Value Units
SCF Done: -2033.95172158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5033 1.0364 -2.8522 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5613 -213.3919 -235.0476 6.9447 3.6323 -9.4738

JOB |

Energies

Energy Value Units
SCF Done: -2033.95172158 Eh
Zero-point correction 0.429748 Eh
Thermal correction to Energy 0.464852 Eh
Thermal correction to Enthalpy 0.465797 Eh
Thermal correction to Gibbs Free Energy 0.357748 Eh
Sum of electronic and zero-point Energies -2033.521974 Eh
Sum of electronic and thermal Energies -2033.486869 Eh
Sum of electronic and thermal Enthalpies -2033.485925 Eh
Sum of electronic and thermal Free Energies -2033.593973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5032 1.0364 -2.8522 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5613 -213.3919 -235.0476 6.9447 3.6323 -9.4738

JOB |

Energies

Energy Value Units
SCF Done: -2033.95172158 Eh

Energy Value Units
HF -2033.9517216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5032 1.0364 -2.8522 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5613 -213.3919 -235.0476 6.9447 3.6323 -9.4738

JOB |

Energies

Energy Value Units
SCF Done: -2033.95172158 Eh

Energy Value Units
HF -2033.9517216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5032 1.0364 -2.8522 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5613 -213.3919 -235.0476 6.9447 3.6323 -9.4738

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.09094822 Eh

Energy Value Units
HF -2034.0909482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3558 0.8920 -2.7686 3.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9640 -212.1350 -234.0934 6.9522 4.1400 -9.3960

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