GENERAL INFO

Title: pentoxazone_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365295
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: -1574.12423102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2293 -4.5792 -1.0997 4.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7260 -141.7002 -158.7773 4.2363 7.8372 -5.2093

JOB |

Energies

Energy Value Units
SCF Done: -1574.12423102 Eh
Zero-point correction 0.315696 Eh
Thermal correction to Energy 0.338322 Eh
Thermal correction to Enthalpy 0.339266 Eh
Thermal correction to Gibbs Free Energy 0.260706 Eh
Sum of electronic and zero-point Energies -1573.808535 Eh
Sum of electronic and thermal Energies -1573.785909 Eh
Sum of electronic and thermal Enthalpies -1573.784965 Eh
Sum of electronic and thermal Free Energies -1573.863525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2293 -4.5792 -1.0997 4.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7261 -141.7002 -158.7773 4.2363 7.8372 -5.2093

JOB |

Energies

Energy Value Units
SCF Done: -1574.12423102 Eh

Energy Value Units
HF -1574.124231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2293 -4.5792 -1.0997 4.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7261 -141.7002 -158.7773 4.2363 7.8372 -5.2093

JOB |

Energies

Energy Value Units
SCF Done: -1574.12423102 Eh

Energy Value Units
HF -1574.124231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2293 -4.5792 -1.0997 4.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7261 -141.7002 -158.7773 4.2363 7.8372 -5.2093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.20747512 Eh

Energy Value Units
HF -1574.2074751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2324 -4.4496 -1.0418 4.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3148 -141.4697 -158.0963 3.7866 7.4131 -5.1689

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