GENERAL INFO

Title: pentoxazone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365299
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: -1574.12462170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 -2.5295 1.4246 3.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9382 -149.6545 -151.9267 -0.9211 -1.6464 -9.5927

JOB |

Energies

Energy Value Units
SCF Done: -1574.12462170 Eh
Zero-point correction 0.315613 Eh
Thermal correction to Energy 0.338372 Eh
Thermal correction to Enthalpy 0.339316 Eh
Thermal correction to Gibbs Free Energy 0.259478 Eh
Sum of electronic and zero-point Energies -1573.809008 Eh
Sum of electronic and thermal Energies -1573.786250 Eh
Sum of electronic and thermal Enthalpies -1573.785306 Eh
Sum of electronic and thermal Free Energies -1573.865144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 -2.5295 1.4246 3.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9382 -149.6545 -151.9267 -0.9211 -1.6464 -9.5927

JOB |

Energies

Energy Value Units
SCF Done: -1574.12462170 Eh

Energy Value Units
HF -1574.1246217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 -2.5295 1.4246 3.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9382 -149.6545 -151.9267 -0.9211 -1.6464 -9.5927

JOB |

Energies

Energy Value Units
SCF Done: -1574.12462170 Eh

Energy Value Units
HF -1574.1246217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 -2.5295 1.4246 3.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9382 -149.6545 -151.9267 -0.9211 -1.6464 -9.5927

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.20785694 Eh

Energy Value Units
HF -1574.2078569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7852 -2.5085 1.3597 3.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9324 -149.1765 -151.3157 -0.8626 -1.2766 -9.3451

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