GENERAL INFO

Title: beflubutamid_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278240
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H17F4NO2
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: -1301.16222636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3807 -0.2614 -0.7563 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4506 -145.7356 -139.2285 11.9057 4.7760 1.3689

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222636 Eh
Zero-point correction 0.322191 Eh
Thermal correction to Energy 0.344944 Eh
Thermal correction to Enthalpy 0.345889 Eh
Thermal correction to Gibbs Free Energy 0.267448 Eh
Sum of electronic and zero-point Energies -1300.840036 Eh
Sum of electronic and thermal Energies -1300.817282 Eh
Sum of electronic and thermal Enthalpies -1300.816338 Eh
Sum of electronic and thermal Free Energies -1300.894778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3807 -0.2614 -0.7563 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4506 -145.7356 -139.2285 11.9057 4.7760 1.3689

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222636 Eh

Energy Value Units
HF -1301.1622264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3807 -0.2614 -0.7563 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4507 -145.7356 -139.2285 11.9057 4.7760 1.3689

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222636 Eh

Energy Value Units
HF -1301.1622264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3807 -0.2614 -0.7563 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4506 -145.7356 -139.2285 11.9057 4.7760 1.3689

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1301.24956242 Eh

Energy Value Units
HF -1301.2495624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2192 -0.3112 -0.7944 2.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1536 -145.0668 -138.8766 11.7349 4.9036 1.2704

Report data Creative Commons License
This HTML file Creative Commons License