GENERAL INFO

Title: Acrinathrin_CONF143_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452257
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: -2033.94934945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9998 3.1872 2.9972 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8588 -236.4547 -215.1697 11.5269 4.6325 -15.7838

JOB |

Energies

Energy Value Units
SCF Done: -2033.94934945 Eh
Zero-point correction 0.429600 Eh
Thermal correction to Energy 0.464876 Eh
Thermal correction to Enthalpy 0.465821 Eh
Thermal correction to Gibbs Free Energy 0.353401 Eh
Sum of electronic and zero-point Energies -2033.519749 Eh
Sum of electronic and thermal Energies -2033.484473 Eh
Sum of electronic and thermal Enthalpies -2033.483529 Eh
Sum of electronic and thermal Free Energies -2033.595949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9998 3.1872 2.9972 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8588 -236.4547 -215.1697 11.5269 4.6325 -15.7838

JOB |

Energies

Energy Value Units
SCF Done: -2033.94934945 Eh

Energy Value Units
HF -2033.9493494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9998 3.1872 2.9972 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8588 -236.4548 -215.1697 11.5269 4.6325 -15.7838

JOB |

Energies

Energy Value Units
SCF Done: -2033.94934945 Eh

Energy Value Units
HF -2033.9493494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9998 3.1872 2.9972 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8588 -236.4547 -215.1697 11.5269 4.6325 -15.7838

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.08901385 Eh

Energy Value Units
HF -2034.0890138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9281 3.2459 2.9377 5.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5176 -235.7331 -214.4116 11.7333 5.0684 -15.5858

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