GENERAL INFO

Title: Isoprocarb_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388303
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2
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: -633.651472586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7979 1.8444 2.8955 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8602 -79.1552 -91.2380 4.1661 8.7996 -3.1691

JOB |

Energies

Energy Value Units
SCF Done: -633.651472586 Eh
Zero-point correction 0.242741 Eh
Thermal correction to Energy 0.257416 Eh
Thermal correction to Enthalpy 0.258360 Eh
Thermal correction to Gibbs Free Energy 0.199452 Eh
Sum of electronic and zero-point Energies -633.408731 Eh
Sum of electronic and thermal Energies -633.394056 Eh
Sum of electronic and thermal Enthalpies -633.393112 Eh
Sum of electronic and thermal Free Energies -633.452020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7979 1.8444 2.8955 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8602 -79.1552 -91.2380 4.1661 8.7996 -3.1691

JOB |

Energies

Energy Value Units
SCF Done: -633.651472586 Eh

Energy Value Units
HF -633.6514726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7979 1.8444 2.8955 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8602 -79.1552 -91.2380 4.1661 8.7996 -3.1691

JOB |

Energies

Energy Value Units
SCF Done: -633.651472586 Eh

Energy Value Units
HF -633.6514726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7979 1.8444 2.8955 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8602 -79.1552 -91.2380 4.1661 8.7996 -3.1691

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -633.694683953 Eh

Energy Value Units
HF -633.694684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8147 1.8673 2.9547 3.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3152 -79.2284 -90.8549 4.0500 8.8275 -3.1323

Report data Creative Commons License
This HTML file Creative Commons License