GENERAL INFO

Title: tetflupyrolimet_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370307
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16F4N2O2
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: -1393.47166021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4207 1.6999 2.9726 3.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2944 -152.1057 -154.4563 -4.5394 -6.8273 -9.4191

JOB |

Energies

Energy Value Units
SCF Done: -1393.47166021 Eh
Zero-point correction 0.323758 Eh
Thermal correction to Energy 0.347240 Eh
Thermal correction to Enthalpy 0.348184 Eh
Thermal correction to Gibbs Free Energy 0.265592 Eh
Sum of electronic and zero-point Energies -1393.147903 Eh
Sum of electronic and thermal Energies -1393.124420 Eh
Sum of electronic and thermal Enthalpies -1393.123476 Eh
Sum of electronic and thermal Free Energies -1393.206068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4207 1.6999 2.9726 3.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2944 -152.1057 -154.4563 -4.5394 -6.8273 -9.4191

JOB |

Energies

Energy Value Units
SCF Done: -1393.47166021 Eh

Energy Value Units
HF -1393.4716602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4207 1.6999 2.9726 3.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2944 -152.1057 -154.4563 -4.5394 -6.8273 -9.4191

JOB |

Energies

Energy Value Units
SCF Done: -1393.47166021 Eh

Energy Value Units
HF -1393.4716602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4207 1.6999 2.9726 3.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2944 -152.1057 -154.4563 -4.5394 -6.8273 -9.4191

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1393.56408759 Eh

Energy Value Units
HF -1393.5640876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2691 1.5011 2.8464 3.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2077 -151.7290 -153.7258 -4.5856 -6.6943 -9.1959

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