GENERAL INFO

Title: Acrinathrin_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452259
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: -2033.95172961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2663 2.0065 2.5496 3.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6714 -210.5100 -210.5777 20.1547 7.1668 -1.5216

JOB |

Energies

Energy Value Units
SCF Done: -2033.95172961 Eh
Zero-point correction 0.429731 Eh
Thermal correction to Energy 0.464652 Eh
Thermal correction to Enthalpy 0.465596 Eh
Thermal correction to Gibbs Free Energy 0.358697 Eh
Sum of electronic and zero-point Energies -2033.521999 Eh
Sum of electronic and thermal Energies -2033.487078 Eh
Sum of electronic and thermal Enthalpies -2033.486134 Eh
Sum of electronic and thermal Free Energies -2033.593033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2663 2.0065 2.5496 3.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6714 -210.5100 -210.5777 20.1546 7.1668 -1.5215

JOB |

Energies

Energy Value Units
SCF Done: -2033.95172961 Eh

Energy Value Units
HF -2033.9517296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2663 2.0065 2.5496 3.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6714 -210.5100 -210.5777 20.1547 7.1668 -1.5215

JOB |

Energies

Energy Value Units
SCF Done: -2033.95172961 Eh

Energy Value Units
HF -2033.9517296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2663 2.0065 2.5496 3.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6714 -210.5100 -210.5777 20.1547 7.1668 -1.5215

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.09094901 Eh

Energy Value Units
HF -2034.090949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1398 1.9746 2.4897 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7702 -209.4795 -209.9643 19.9054 7.8175 -1.6133

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