GENERAL INFO

Title: Carbaryl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388733
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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: -669.351030198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6147 -0.9285 -2.9062 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3105 -75.5348 -95.8536 -4.5578 -10.9349 0.7839

JOB |

Energies

Energy Value Units
SCF Done: -669.351030198 Eh
Zero-point correction 0.205380 Eh
Thermal correction to Energy 0.218403 Eh
Thermal correction to Enthalpy 0.219347 Eh
Thermal correction to Gibbs Free Energy 0.164164 Eh
Sum of electronic and zero-point Energies -669.145650 Eh
Sum of electronic and thermal Energies -669.132627 Eh
Sum of electronic and thermal Enthalpies -669.131683 Eh
Sum of electronic and thermal Free Energies -669.186866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6147 -0.9285 -2.9062 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3105 -75.5348 -95.8536 -4.5578 -10.9349 0.7839

JOB |

Energies

Energy Value Units
SCF Done: -669.351030198 Eh

Energy Value Units
HF -669.3510302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6147 -0.9285 -2.9062 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3105 -75.5348 -95.8536 -4.5578 -10.9349 0.7839

JOB |

Energies

Energy Value Units
SCF Done: -669.351030198 Eh

Energy Value Units
HF -669.3510302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6147 -0.9285 -2.9062 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3105 -75.5348 -95.8536 -4.5578 -10.9349 0.7839

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -669.398254671 Eh

Energy Value Units
HF -669.3982547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6325 -0.9174 -2.9762 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8391 -75.7083 -95.3432 -4.3934 -10.9731 0.7267

Report data Creative Commons License
This HTML file Creative Commons License