GENERAL INFO

Title: Etoxazole_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343137
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23F2NO2
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: -1219.33514243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8919 0.8208 0.9360 1.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1552 -143.3338 -161.0409 13.8806 1.1010 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1219.33514243 Eh
Zero-point correction 0.398858 Eh
Thermal correction to Energy 0.423475 Eh
Thermal correction to Enthalpy 0.424420 Eh
Thermal correction to Gibbs Free Energy 0.341906 Eh
Sum of electronic and zero-point Energies -1218.936284 Eh
Sum of electronic and thermal Energies -1218.911667 Eh
Sum of electronic and thermal Enthalpies -1218.910723 Eh
Sum of electronic and thermal Free Energies -1218.993236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8919 0.8208 0.9360 1.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1552 -143.3338 -161.0409 13.8806 1.1010 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1219.33514243 Eh

Energy Value Units
HF -1219.3351424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8919 0.8208 0.9360 1.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1552 -143.3338 -161.0409 13.8806 1.1010 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1219.33514243 Eh

Energy Value Units
HF -1219.3351424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8919 0.8208 0.9360 1.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1552 -143.3338 -161.0409 13.8806 1.1010 0.0006

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1219.41800110 Eh

Energy Value Units
HF -1219.4180011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8327 0.8925 0.9345 1.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4471 -143.3101 -160.1450 13.1992 0.9741 -0.0222

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