GENERAL INFO

Title: Isoprocarb_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388302
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: -633.651472624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7967 1.8471 2.8944 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8637 -79.1550 -91.2373 -4.1738 -8.7975 -3.1672

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Energies

Energy Value Units
SCF Done: -633.651472624 Eh
Zero-point correction 0.242736 Eh
Thermal correction to Energy 0.257414 Eh
Thermal correction to Enthalpy 0.258358 Eh
Thermal correction to Gibbs Free Energy 0.199437 Eh
Sum of electronic and zero-point Energies -633.408736 Eh
Sum of electronic and thermal Energies -633.394059 Eh
Sum of electronic and thermal Enthalpies -633.393115 Eh
Sum of electronic and thermal Free Energies -633.452036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7967 1.8471 2.8944 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8637 -79.1550 -91.2373 -4.1738 -8.7975 -3.1672

JOB |

Energies

Energy Value Units
SCF Done: -633.651472624 Eh

Energy Value Units
HF -633.6514726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7967 1.8471 2.8944 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8637 -79.1550 -91.2373 -4.1738 -8.7975 -3.1672

JOB |

Energies

Energy Value Units
SCF Done: -633.651472624 Eh

Energy Value Units
HF -633.6514726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7967 1.8471 2.8944 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8637 -79.1550 -91.2373 -4.1738 -8.7975 -3.1672

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -633.694683852 Eh

Energy Value Units
HF -633.6946839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8135 1.8700 2.9537 3.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3186 -79.2283 -90.8542 -4.0576 -8.8255 -3.1305

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