GENERAL INFO

Title: isoflucypram_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249310
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: -1736.25880178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 -6.7116 2.5065 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2413 -171.4025 -168.1136 -12.2654 8.2746 -3.1969

JOB |

Energies

Energy Value Units
SCF Done: -1736.25880178 Eh
Zero-point correction 0.376575 Eh
Thermal correction to Energy 0.403315 Eh
Thermal correction to Enthalpy 0.404259 Eh
Thermal correction to Gibbs Free Energy 0.315768 Eh
Sum of electronic and zero-point Energies -1735.882226 Eh
Sum of electronic and thermal Energies -1735.855487 Eh
Sum of electronic and thermal Enthalpies -1735.854542 Eh
Sum of electronic and thermal Free Energies -1735.943033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 -6.7116 2.5065 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2412 -171.4025 -168.1136 -12.2654 8.2746 -3.1969

JOB |

Energies

Energy Value Units
SCF Done: -1736.25880178 Eh

Energy Value Units
HF -1736.2588018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 -6.7116 2.5065 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2413 -171.4025 -168.1136 -12.2654 8.2746 -3.1969

JOB |

Energies

Energy Value Units
SCF Done: -1736.25880178 Eh

Energy Value Units
HF -1736.2588018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 -6.7116 2.5065 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2413 -171.4025 -168.1136 -12.2654 8.2746 -3.1969

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.34867542 Eh

Energy Value Units
HF -1736.3486754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4595 -6.5903 2.4782 7.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6192 -170.5285 -167.6000 -11.8283 8.1271 -3.1516

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