GENERAL INFO

Title: tetflupyrolimet_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370308
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: -1393.47168051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 -1.7731 3.1506 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9951 -152.5603 -154.3164 -4.8194 7.7549 9.4252

JOB |

Energies

Energy Value Units
SCF Done: -1393.47168051 Eh
Zero-point correction 0.323769 Eh
Thermal correction to Energy 0.347246 Eh
Thermal correction to Enthalpy 0.348191 Eh
Thermal correction to Gibbs Free Energy 0.265695 Eh
Sum of electronic and zero-point Energies -1393.147912 Eh
Sum of electronic and thermal Energies -1393.124434 Eh
Sum of electronic and thermal Enthalpies -1393.123490 Eh
Sum of electronic and thermal Free Energies -1393.205985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 -1.7731 3.1506 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9951 -152.5603 -154.3164 -4.8194 7.7549 9.4252

JOB |

Energies

Energy Value Units
SCF Done: -1393.47168051 Eh

Energy Value Units
HF -1393.4716805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 -1.7731 3.1506 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9951 -152.5603 -154.3164 -4.8194 7.7549 9.4252

JOB |

Energies

Energy Value Units
SCF Done: -1393.47168051 Eh

Energy Value Units
HF -1393.4716805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 -1.7731 3.1506 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9951 -152.5603 -154.3164 -4.8194 7.7549 9.4252

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1393.56410836 Eh

Energy Value Units
HF -1393.5641084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1619 -1.5700 3.0275 3.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9104 -152.1712 -153.6100 -4.8438 7.6166 9.2091

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