GENERAL INFO

Title: flurtamone_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358359
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14F3NO2
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: -1199.45758189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3724 6.9554 1.9632 7.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7061 -122.0025 -138.8424 9.9480 -3.7680 3.0684

JOB |

Energies

Energy Value Units
SCF Done: -1199.45758189 Eh
Zero-point correction 0.285229 Eh
Thermal correction to Energy 0.305844 Eh
Thermal correction to Enthalpy 0.306788 Eh
Thermal correction to Gibbs Free Energy 0.232105 Eh
Sum of electronic and zero-point Energies -1199.172353 Eh
Sum of electronic and thermal Energies -1199.151738 Eh
Sum of electronic and thermal Enthalpies -1199.150794 Eh
Sum of electronic and thermal Free Energies -1199.225477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3724 6.9554 1.9632 7.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7061 -122.0025 -138.8424 9.9480 -3.7680 3.0684

JOB |

Energies

Energy Value Units
SCF Done: -1199.45758189 Eh

Energy Value Units
HF -1199.4575819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3724 6.9554 1.9632 7.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7061 -122.0025 -138.8424 9.9480 -3.7680 3.0684

JOB |

Energies

Energy Value Units
SCF Done: -1199.45758189 Eh

Energy Value Units
HF -1199.4575819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3724 6.9554 1.9632 7.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7061 -122.0025 -138.8424 9.9480 -3.7680 3.0684

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.53995157 Eh

Energy Value Units
HF -1199.5399516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2884 6.8395 1.9247 7.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2663 -121.8450 -138.3446 9.1153 -3.5296 2.8982

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