GENERAL INFO

Title: beflubutamid_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278238
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: -1301.16222641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3813 -0.2618 0.7566 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4413 -145.7434 -139.2264 -11.9093 4.7771 -1.3700

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222641 Eh
Zero-point correction 0.322190 Eh
Thermal correction to Energy 0.344944 Eh
Thermal correction to Enthalpy 0.345888 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
2.3813 -0.2618 0.7566 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4413 -145.7434 -139.2264 -11.9093 4.7771 -1.3700

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222641 Eh

Energy Value Units
HF -1301.1622264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3813 -0.2618 0.7566 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4413 -145.7434 -139.2264 -11.9093 4.7771 -1.3700

JOB |

Energies

Energy Value Units
SCF Done: -1301.16222641 Eh

Energy Value Units
HF -1301.1622264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3813 -0.2618 0.7566 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4413 -145.7434 -139.2264 -11.9093 4.7771 -1.3700

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1301.24956250 Eh

Energy Value Units
HF -1301.2495625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2198 -0.3116 0.7947 2.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1444 -145.0745 -138.8745 -11.7385 4.9046 -1.2715

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