GENERAL INFO

Title: isoflucypram_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424082
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: -1736.26177750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4612 1.6395 -2.7110 4.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1666 -166.2141 -169.4006 1.2533 -6.5717 -8.4734

JOB |

Energies

Energy Value Units
SCF Done: -1736.26177750 Eh
Zero-point correction 0.377069 Eh
Thermal correction to Energy 0.403560 Eh
Thermal correction to Enthalpy 0.404504 Eh
Thermal correction to Gibbs Free Energy 0.318458 Eh
Sum of electronic and zero-point Energies -1735.884709 Eh
Sum of electronic and thermal Energies -1735.858217 Eh
Sum of electronic and thermal Enthalpies -1735.857273 Eh
Sum of electronic and thermal Free Energies -1735.943320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4612 1.6395 -2.7110 4.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1666 -166.2141 -169.4006 1.2533 -6.5717 -8.4734

JOB |

Energies

Energy Value Units
SCF Done: -1736.26177750 Eh

Energy Value Units
HF -1736.2617775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4612 1.6395 -2.7110 4.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1666 -166.2141 -169.4006 1.2533 -6.5717 -8.4734

JOB |

Energies

Energy Value Units
SCF Done: -1736.26177750 Eh

Energy Value Units
HF -1736.2617775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4612 1.6395 -2.7110 4.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1666 -166.2141 -169.4006 1.2533 -6.5717 -8.4734

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.35135908 Eh

Energy Value Units
HF -1736.3513591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3590 1.6201 -2.6319 4.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5994 -165.6269 -168.7423 1.2241 -6.5590 -8.2605

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