GENERAL INFO

Title: beflubutamid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358419
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: -1301.16157028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6701 -0.3328 0.7848 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7238 -145.1130 -139.3310 -10.9233 4.7033 -1.4397

JOB |

Energies

Energy Value Units
SCF Done: -1301.16157028 Eh
Zero-point correction 0.322186 Eh
Thermal correction to Energy 0.344960 Eh
Thermal correction to Enthalpy 0.345904 Eh
Thermal correction to Gibbs Free Energy 0.267431 Eh
Sum of electronic and zero-point Energies -1300.839384 Eh
Sum of electronic and thermal Energies -1300.816610 Eh
Sum of electronic and thermal Enthalpies -1300.815666 Eh
Sum of electronic and thermal Free Energies -1300.894140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6701 -0.3328 0.7848 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7238 -145.1130 -139.3310 -10.9233 4.7033 -1.4397

JOB |

Energies

Energy Value Units
SCF Done: -1301.16157028 Eh

Energy Value Units
HF -1301.1615703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6700 -0.3328 0.7847 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7238 -145.1130 -139.3310 -10.9233 4.7033 -1.4397

JOB |

Energies

Energy Value Units
SCF Done: -1301.16157028 Eh

Energy Value Units
HF -1301.1615703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6700 -0.3328 0.7847 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7238 -145.1130 -139.3310 -10.9233 4.7033 -1.4397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1301.24903749 Eh

Energy Value Units
HF -1301.2490375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4970 -0.3751 0.8160 2.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4880 -144.4425 -138.9786 -10.7427 4.7979 -1.3573

Report data Creative Commons License
This HTML file Creative Commons License