GENERAL INFO

Title: isoflucypram_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249309
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
0.4780 -6.7127 2.5057 7.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2481 -171.3990 -168.1144 -12.2689 8.2728 -3.1947

JOB |

Energies

Energy Value Units
SCF Done: -1736.25880178 Eh
Zero-point correction 0.376575 Eh
Thermal correction to Energy 0.403314 Eh
Thermal correction to Enthalpy 0.404258 Eh
Thermal correction to Gibbs Free Energy 0.315779 Eh
Sum of electronic and zero-point Energies -1735.882226 Eh
Sum of electronic and thermal Energies -1735.855488 Eh
Sum of electronic and thermal Enthalpies -1735.854544 Eh
Sum of electronic and thermal Free Energies -1735.943023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4780 -6.7127 2.5057 7.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2481 -171.3990 -168.1144 -12.2689 8.2728 -3.1947

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
0.4780 -6.7127 2.5057 7.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2481 -171.3990 -168.1144 -12.2689 8.2728 -3.1947

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
0.4780 -6.7127 2.5057 7.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2481 -171.3990 -168.1144 -12.2689 8.2728 -3.1947

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.34867478 Eh

Energy Value Units
HF -1736.3486748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4578 -6.5914 2.4775 7.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6259 -170.5252 -167.6008 -11.8316 8.1255 -3.1494

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