GENERAL INFO

Title: Acrinathrin_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452261
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: -2033.94940312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3528 3.4773 -1.6352 5.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5404 -222.3357 -222.5594 8.4616 -13.6677 16.4012

JOB |

Energies

Energy Value Units
SCF Done: -2033.94940312 Eh
Zero-point correction 0.429669 Eh
Thermal correction to Energy 0.464897 Eh
Thermal correction to Enthalpy 0.465841 Eh
Thermal correction to Gibbs Free Energy 0.354058 Eh
Sum of electronic and zero-point Energies -2033.519734 Eh
Sum of electronic and thermal Energies -2033.484506 Eh
Sum of electronic and thermal Enthalpies -2033.483562 Eh
Sum of electronic and thermal Free Energies -2033.595345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3528 3.4773 -1.6352 5.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5404 -222.3357 -222.5594 8.4616 -13.6677 16.4012

JOB |

Energies

Energy Value Units
SCF Done: -2033.94940312 Eh

Energy Value Units
HF -2033.9494031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3528 3.4773 -1.6352 5.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5404 -222.3357 -222.5594 8.4616 -13.6677 16.4012

JOB |

Energies

Energy Value Units
SCF Done: -2033.94940312 Eh

Energy Value Units
HF -2033.9494031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3528 3.4773 -1.6352 5.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5404 -222.3357 -222.5594 8.4616 -13.6677 16.4012

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.08931475 Eh

Energy Value Units
HF -2034.0893147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2471 3.4830 -1.7107 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1695 -221.8200 -221.6451 9.2841 -13.4010 16.0935

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