GENERAL INFO

Title: pentoxazone_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365296
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: -1574.12454082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4713 -3.1562 -1.4252 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0262 -143.1593 -158.8002 1.6288 -4.0202 5.3598

JOB |

Energies

Energy Value Units
SCF Done: -1574.12454082 Eh
Zero-point correction 0.315741 Eh
Thermal correction to Energy 0.338338 Eh
Thermal correction to Enthalpy 0.339282 Eh
Thermal correction to Gibbs Free Energy 0.261016 Eh
Sum of electronic and zero-point Energies -1573.808800 Eh
Sum of electronic and thermal Energies -1573.786203 Eh
Sum of electronic and thermal Enthalpies -1573.785259 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
1.4713 -3.1562 -1.4252 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0262 -143.1593 -158.8002 1.6288 -4.0202 5.3598

JOB |

Energies

Energy Value Units
SCF Done: -1574.12454082 Eh

Energy Value Units
HF -1574.1245408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4713 -3.1562 -1.4252 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0262 -143.1593 -158.8002 1.6288 -4.0202 5.3598

JOB |

Energies

Energy Value Units
SCF Done: -1574.12454082 Eh

Energy Value Units
HF -1574.1245408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4713 -3.1562 -1.4252 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0262 -143.1593 -158.8002 1.6288 -4.0202 5.3598

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.20779706 Eh

Energy Value Units
HF -1574.2077971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4565 -3.1015 -1.3414 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8417 -142.8357 -158.1239 1.6792 -3.6871 5.2700

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