GENERAL INFO

Title: beflubutamid_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358417
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: -1301.16222638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3810 -0.2624 -0.7556 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4421 -145.7400 -139.2291 11.9064 4.7768 1.3688

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222638 Eh
Zero-point correction 0.322191 Eh
Thermal correction to Energy 0.344945 Eh
Thermal correction to Enthalpy 0.345889 Eh
Thermal correction to Gibbs Free Energy 0.267444 Eh
Sum of electronic and zero-point Energies -1300.840036 Eh
Sum of electronic and thermal Energies -1300.817281 Eh
Sum of electronic and thermal Enthalpies -1300.816337 Eh
Sum of electronic and thermal Free Energies -1300.894782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3810 -0.2624 -0.7556 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4421 -145.7400 -139.2291 11.9064 4.7768 1.3688

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222638 Eh

Energy Value Units
HF -1301.1622264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3810 -0.2624 -0.7556 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4421 -145.7400 -139.2291 11.9064 4.7768 1.3688

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222638 Eh

Energy Value Units
HF -1301.1622264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3810 -0.2624 -0.7556 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4421 -145.7400 -139.2291 11.9064 4.7768 1.3688

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1301.24956324 Eh

Energy Value Units
HF -1301.2495632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2196 -0.3123 -0.7938 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1451 -145.0712 -138.8772 11.7357 4.9043 1.2703

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