GENERAL INFO

Title: pentoxazone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365298
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17ClFNO4
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: -1574.12474212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6874 -2.6303 1.6115 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1687 -149.5221 -152.1293 -0.9028 -1.3763 -9.8374

JOB |

Energies

Energy Value Units
SCF Done: -1574.12474212 Eh
Zero-point correction 0.315707 Eh
Thermal correction to Energy 0.338331 Eh
Thermal correction to Enthalpy 0.339275 Eh
Thermal correction to Gibbs Free Energy 0.260808 Eh
Sum of electronic and zero-point Energies -1573.809035 Eh
Sum of electronic and thermal Energies -1573.786411 Eh
Sum of electronic and thermal Enthalpies -1573.785467 Eh
Sum of electronic and thermal Free Energies -1573.863934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6874 -2.6303 1.6115 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1687 -149.5221 -152.1293 -0.9028 -1.3763 -9.8374

JOB |

Energies

Energy Value Units
SCF Done: -1574.12474212 Eh

Energy Value Units
HF -1574.1247421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6874 -2.6303 1.6115 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1687 -149.5221 -152.1293 -0.9028 -1.3763 -9.8374

JOB |

Energies

Energy Value Units
SCF Done: -1574.12474212 Eh

Energy Value Units
HF -1574.1247421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6874 -2.6303 1.6115 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1687 -149.5221 -152.1293 -0.9028 -1.3763 -9.8374

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.20801796 Eh

Energy Value Units
HF -1574.208018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6669 -2.6057 1.5383 3.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1112 -149.0548 -151.5336 -0.8442 -1.0187 -9.5934

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