GENERAL INFO

Title: cyflufenamid_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402602
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17F5N2O2
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: -1531.93983541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8430 0.6669 0.4029 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3554 -167.8646 -168.4063 7.1730 8.9576 0.8863

JOB |

Energies

Energy Value Units
SCF Done: -1531.93983541 Eh
Zero-point correction 0.340430 Eh
Thermal correction to Energy 0.366711 Eh
Thermal correction to Enthalpy 0.367655 Eh
Thermal correction to Gibbs Free Energy 0.278906 Eh
Sum of electronic and zero-point Energies -1531.599406 Eh
Sum of electronic and thermal Energies -1531.573124 Eh
Sum of electronic and thermal Enthalpies -1531.572180 Eh
Sum of electronic and thermal Free Energies -1531.660929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8430 0.6669 0.4029 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3554 -167.8646 -168.4063 7.1730 8.9576 0.8863

JOB |

Energies

Energy Value Units
SCF Done: -1531.93983541 Eh

Energy Value Units
HF -1531.9398354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8430 0.6669 0.4029 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3555 -167.8646 -168.4064 7.1730 8.9576 0.8863

JOB |

Energies

Energy Value Units
SCF Done: -1531.93983541 Eh

Energy Value Units
HF -1531.9398354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8430 0.6669 0.4029 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3555 -167.8646 -168.4064 7.1730 8.9576 0.8863

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.04251313 Eh

Energy Value Units
HF -1532.0425131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8553 0.5404 0.3318 2.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1321 -167.0670 -167.6490 6.9003 8.3344 0.9988

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