GENERAL INFO

Title: beflubutamid_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278236
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: -1301.16222634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3815 -0.2614 0.7577 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4483 -145.7342 -139.2304 -11.9056 4.7784 -1.3707

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222634 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 0.267451 Eh
Sum of electronic and zero-point Energies -1300.840035 Eh
Sum of electronic and thermal Energies -1300.817282 Eh
Sum of electronic and thermal Enthalpies -1300.816337 Eh
Sum of electronic and thermal Free Energies -1300.894775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3815 -0.2614 0.7577 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4483 -145.7342 -139.2304 -11.9056 4.7784 -1.3707

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222634 Eh

Energy Value Units
HF -1301.1622263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3815 -0.2614 0.7577 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4483 -145.7342 -139.2304 -11.9056 4.7784 -1.3707

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222634 Eh

Energy Value Units
HF -1301.1622263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3815 -0.2614 0.7577 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4483 -145.7342 -139.2304 -11.9056 4.7784 -1.3707

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1301.24956260 Eh

Energy Value Units
HF -1301.2495626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2200 -0.3112 0.7958 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1512 -145.0654 -138.8784 -11.7349 4.9059 -1.2722

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