GENERAL INFO

Title: isoflucypram_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424083
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21ClF3N3O
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: -1736.26220797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 -4.3808 -0.4345 4.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6140 -158.6433 -168.8705 27.8649 -3.3365 0.7040

JOB |

Energies

Energy Value Units
SCF Done: -1736.26220797 Eh
Zero-point correction 0.377073 Eh
Thermal correction to Energy 0.403573 Eh
Thermal correction to Enthalpy 0.404517 Eh
Thermal correction to Gibbs Free Energy 0.318134 Eh
Sum of electronic and zero-point Energies -1735.885135 Eh
Sum of electronic and thermal Energies -1735.858635 Eh
Sum of electronic and thermal Enthalpies -1735.857691 Eh
Sum of electronic and thermal Free Energies -1735.944074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 -4.3808 -0.4345 4.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6140 -158.6433 -168.8705 27.8649 -3.3365 0.7040

JOB |

Energies

Energy Value Units
SCF Done: -1736.26220797 Eh

Energy Value Units
HF -1736.262208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 -4.3808 -0.4345 4.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6140 -158.6433 -168.8705 27.8649 -3.3365 0.7040

JOB |

Energies

Energy Value Units
SCF Done: -1736.26220797 Eh

Energy Value Units
HF -1736.262208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 -4.3808 -0.4345 4.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6140 -158.6433 -168.8705 27.8649 -3.3365 0.7040

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.35179501 Eh

Energy Value Units
HF -1736.351795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 -4.2816 -0.4428 4.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2394 -158.2917 -168.2072 27.2481 -3.0586 0.5173

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