GENERAL INFO

Title: tetflupyrolimet_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370306
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: -1393.47121695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1831 3.6240 1.2118 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3057 -149.8776 -156.2086 21.6741 -6.8353 6.2881

JOB |

Energies

Energy Value Units
SCF Done: -1393.47121695 Eh
Zero-point correction 0.323719 Eh
Thermal correction to Energy 0.347225 Eh
Thermal correction to Enthalpy 0.348169 Eh
Thermal correction to Gibbs Free Energy 0.265361 Eh
Sum of electronic and zero-point Energies -1393.147498 Eh
Sum of electronic and thermal Energies -1393.123992 Eh
Sum of electronic and thermal Enthalpies -1393.123048 Eh
Sum of electronic and thermal Free Energies -1393.205856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1831 3.6240 1.2118 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3057 -149.8776 -156.2086 21.6741 -6.8353 6.2881

JOB |

Energies

Energy Value Units
SCF Done: -1393.47121695 Eh

Energy Value Units
HF -1393.4712169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1831 3.6240 1.2118 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3057 -149.8776 -156.2086 21.6741 -6.8353 6.2881

JOB |

Energies

Energy Value Units
SCF Done: -1393.47121695 Eh

Energy Value Units
HF -1393.4712169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1831 3.6240 1.2118 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3057 -149.8776 -156.2086 21.6741 -6.8353 6.2881

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1393.56365265 Eh

Energy Value Units
HF -1393.5636527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0884 3.5931 1.1437 3.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8214 -149.4536 -155.5671 20.3973 -6.2796 6.2920

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