GENERAL INFO

Title: Fenoxycarb_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351584
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.8257 -2.3134 2.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1412 -135.6045 -126.3645 11.8068 6.4096 1.5921

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Energies

Energy Value Units
SCF Done: -1015.25193988 Eh
Zero-point correction 0.333932 Eh
Thermal correction to Energy 0.354322 Eh
Thermal correction to Enthalpy 0.355267 Eh
Thermal correction to Gibbs Free Energy 0.281662 Eh
Sum of electronic and zero-point Energies -1014.918008 Eh
Sum of electronic and thermal Energies -1014.897617 Eh
Sum of electronic and thermal Enthalpies -1014.896673 Eh
Sum of electronic and thermal Free Energies -1014.970278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.8257 -2.3134 2.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1412 -135.6045 -126.3645 11.8068 6.4096 1.5921

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193988 Eh

Energy Value Units
HF -1015.2519399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.8257 -2.3134 2.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1412 -135.6045 -126.3645 11.8068 6.4096 1.5921

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193988 Eh

Energy Value Units
HF -1015.2519399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.8257 -2.3134 2.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1412 -135.6045 -126.3645 11.8068 6.4096 1.5921

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.32290264 Eh

Energy Value Units
HF -1015.3229026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0256 0.6269 -2.3050 2.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4217 -134.9878 -126.0636 11.7549 6.7328 1.2653

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