GENERAL INFO

Title: isoflucypram_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249312
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: -1736.25904367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0079 1.4899 4.2093 5.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4862 -164.6698 -166.4371 -25.8315 -9.1903 0.9496

JOB |

Energies

Energy Value Units
SCF Done: -1736.25904367 Eh
Zero-point correction 0.376698 Eh
Thermal correction to Energy 0.403424 Eh
Thermal correction to Enthalpy 0.404368 Eh
Thermal correction to Gibbs Free Energy 0.315485 Eh
Sum of electronic and zero-point Energies -1735.882346 Eh
Sum of electronic and thermal Energies -1735.855619 Eh
Sum of electronic and thermal Enthalpies -1735.854675 Eh
Sum of electronic and thermal Free Energies -1735.943558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0079 1.4899 4.2093 5.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4862 -164.6698 -166.4371 -25.8315 -9.1903 0.9496

JOB |

Energies

Energy Value Units
SCF Done: -1736.25904367 Eh

Energy Value Units
HF -1736.2590437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0079 1.4899 4.2093 5.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4862 -164.6698 -166.4371 -25.8315 -9.1903 0.9496

JOB |

Energies

Energy Value Units
SCF Done: -1736.25904367 Eh

Energy Value Units
HF -1736.2590437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0079 1.4899 4.2093 5.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4862 -164.6698 -166.4371 -25.8315 -9.1903 0.9496

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.34878073 Eh

Energy Value Units
HF -1736.3487807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9507 1.3984 4.1598 5.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8178 -164.2391 -165.9062 -25.0809 -9.0554 0.7779

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