GENERAL INFO

Title: Fenoxycarb_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351590
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO4
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: -1015.22862425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 0.7698 -1.7527 1.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6375 -133.2864 -128.5300 7.4141 5.6487 0.6053

JOB |

Energies

Energy Value Units
SCF Done: -1015.22862425 Eh
Zero-point correction 0.334382 Eh
Thermal correction to Energy 0.354883 Eh
Thermal correction to Enthalpy 0.355827 Eh
Thermal correction to Gibbs Free Energy 0.281528 Eh
Sum of electronic and zero-point Energies -1014.894242 Eh
Sum of electronic and thermal Energies -1014.873741 Eh
Sum of electronic and thermal Enthalpies -1014.872797 Eh
Sum of electronic and thermal Free Energies -1014.947096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 0.7698 -1.7527 1.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6375 -133.2864 -128.5300 7.4141 5.6487 0.6053

JOB |

Energies

Energy Value Units
SCF Done: -1015.22862425 Eh

Energy Value Units
HF -1015.2286242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 0.7698 -1.7527 1.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6375 -133.2864 -128.5300 7.4141 5.6486 0.6053

JOB |

Energies

Energy Value Units
SCF Done: -1015.22862425 Eh

Energy Value Units
HF -1015.2286242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 0.7698 -1.7527 1.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6375 -133.2864 -128.5300 7.4141 5.6486 0.6053

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.30148769 Eh

Energy Value Units
HF -1015.3014877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2856 0.6351 -1.7408 1.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9179 -132.6867 -128.2163 7.2442 5.8412 0.3628

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