GENERAL INFO

Title: cyflufenamid_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402603
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: -1531.93983540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8432 0.6677 0.4021 2.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3580 -167.8624 -168.4044 -7.1771 -8.9575 0.8864

JOB |

Energies

Energy Value Units
SCF Done: -1531.93983540 Eh
Zero-point correction 0.340430 Eh
Thermal correction to Energy 0.366712 Eh
Thermal correction to Enthalpy 0.367656 Eh
Thermal correction to Gibbs Free Energy 0.278896 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 -1531.660939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8432 0.6677 0.4021 2.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3580 -167.8624 -168.4044 -7.1771 -8.9575 0.8864

JOB |

Energies

Energy Value Units
SCF Done: -1531.93983540 Eh

Energy Value Units
HF -1531.9398354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8432 0.6677 0.4021 2.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3580 -167.8624 -168.4044 -7.1771 -8.9575 0.8864

JOB |

Energies

Energy Value Units
SCF Done: -1531.93983540 Eh

Energy Value Units
HF -1531.9398354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8432 0.6677 0.4021 2.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3580 -167.8624 -168.4044 -7.1771 -8.9575 0.8864

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.04251347 Eh

Energy Value Units
HF -1532.0425135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8555 0.5413 0.3310 2.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1346 -167.0648 -167.6472 -6.9042 -8.3344 0.9988

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