GENERAL INFO

Title: isoflucypram_CONF130_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249352
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: -1736.25767040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7064 -2.8189 6.5479 7.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6952 -166.2848 -165.8985 -11.1430 -13.3192 7.1668

JOB |

Energies

Energy Value Units
SCF Done: -1736.25767040 Eh
Zero-point correction 0.376682 Eh
Thermal correction to Energy 0.403484 Eh
Thermal correction to Enthalpy 0.404428 Eh
Thermal correction to Gibbs Free Energy 0.314551 Eh
Sum of electronic and zero-point Energies -1735.880989 Eh
Sum of electronic and thermal Energies -1735.854186 Eh
Sum of electronic and thermal Enthalpies -1735.853242 Eh
Sum of electronic and thermal Free Energies -1735.943119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7064 -2.8189 6.5479 7.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6952 -166.2848 -165.8985 -11.1430 -13.3192 7.1668

JOB |

Energies

Energy Value Units
SCF Done: -1736.25767040 Eh

Energy Value Units
HF -1736.2576704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7064 -2.8189 6.5479 7.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6952 -166.2848 -165.8985 -11.1430 -13.3193 7.1668

JOB |

Energies

Energy Value Units
SCF Done: -1736.25767040 Eh

Energy Value Units
HF -1736.2576704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7064 -2.8189 6.5479 7.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6952 -166.2848 -165.8985 -11.1430 -13.3193 7.1668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.34749615 Eh

Energy Value Units
HF -1736.3474961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7453 -2.8237 6.3511 6.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8993 -165.7934 -165.2712 -10.8998 -12.9195 7.0343

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